chembl.md

bigquery	https://console.cloud.google.com/bigquery?p=patents-public-data&d=ebi_chembl&page=dataset
citation	"The ChEMBL database in 2017." Anna Gaulton, Anne Hersey, Michał Nowotka, A Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo, Francis Atkinson, Louisa J Bellis, Elena Cibrián-Uhalte, Mark Davies, Nathan Dedman, Anneli Karlsson, María Paula Magariños, John P Overington, George Papadatos, Ines Smit, Andrew R Leach Nucleic acids Research (2017) 45 (Database Issue), D945-D954
contributors	European Bioinformatics Institute
cost	None
description	ChEMBL Data is a manually curated database of small molecules used in drug discovery, including information about existing patented drugs.
documentation	schema: https://www.ebi.ac.uk/chembl/db_schema
last_edit	Mon, 19 Jun 2023 16:42:59 GMT
location	https://console.cloud.google.com/marketplace/product/google_patents_public_datasets/chembl
maintained_by	EMBL-EBI, an outstation of European Molecular Biology Laboratory
open_access	TRUE
related_projects	similar unichem surechembl chembl_ntd
related_publications	ChEMBL: towards direct deposition of bioassay data. Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. — Nucleic Acids Res. 2019; 47(D1):D930-D940. doi: 10.1093/nar/gky1075
schema_fields	rgid activity_count le ddd_comment target_type downgraded actsm_id ddd_value drug_product_flag standard_flag black_box_warning max_phase_for_ind mol_hrac_id cx_most_apka src_id src_short_name oral component_synonym std_act_id patent_no molfile bao_endpoint warning_country ref_id full_mwt label l5 target_desc protclasssyn_id res_stem_id data_validity_comment homologue warning_id level2 mecref_id ddd_admr record_id level2_description qed_weighted publication_number abstract withdrawn_flag stem_class compound_key sequence db_version warning_class as_id selectivity_comment accession withdrawn_year indication_class targrel_id domain_description molecular_mechanism prediction_method src_description assay_param_id submission_date withdrawn_class usan_stem_id l1 standard_units end_position binding_site_comment assay_test_type orig_description atc_code activity_comment comments component_type first_approval description assay_type substrate_record_id cidx l2 published_value warning_type hba cx_logd acd_most_bpka caloha_id component_id standard_type tid_fixed updated_on mechanism_comment domain_type therapeutic_flag cx_logp cell_source_tissue aidx aromatic_rings level3_description synonyms research_stem withdrawn_reason clo_id ridx direct_interaction acd_logd type chebi_par_id pubmed_id indref_id ad_type cx_most_bpka isoform irac_class_id parent_id approval_date ro3_pass tid year last_active site_id assay_category standard_text_value assay_tax_id nda_type start_position assay_id cell_description major_class subgroup rtb prod_pat_id assay_cell_type warning_description domain_name sitecomp_id who_extra product_id set_name mol_atc_id metref_id assay_strain l7 efo_term withdrawn_country mc_tax_id bao_format warning_year aspect protein_class_synonym targcomp_id result_flag cell_source_organism cell_ontology_id go_id upper_value prodrug text_value mc_target_type smarts cellosaurus_id value ap_id assay_source lle alert_name species_group_flag qudt_units curated_by definition chembl_id path hrac_class_id active_molregno published_units who_name title variant_id relationship_desc mechanism_of_action first_page parameter_type short_name entity_type assay_desc authors curation_comment ref_url alogp chirality natural_product published_type source_domain_id ddd_units site_residues issue cell_name cell_source_tax_id mc_target_accession mec_id usan_substem mutation level1 doi doc_id co_stem_id comp_go_id compd_id uberon_id updated_by last_page disease_efficacy warnref_id sei potential_duplicate standard_inchi normal_range_min mesh_id acd_most_apka syn_type level1_description assay_tissue predbind_id mc_organism confidence toid parent_type max_phase parameter_value volume irac_code assay_class_id activity_id met_id molecular_species delist_flag mw_freebase domain_id applicant_full_name normal_range_max level4_description molregno creation_date class_level oc_id dosage_form assay_subcellular_fraction assay_organism mesh_heading level4 protein_class_id doc_type hba_lipinski annotation drug_record_id trade_name ass_cls_map_id site_name metabolite_record_id priority log_id mol_frac_id met_conversion usan_stem_definition parent_molregno enzyme_tid hbd_lipinski topical patent_expire_date published_relation usan_year met_comment biocomp_id availability_type parenteral country standard_inchi_key formulation_id compsyn_id drugind_id name level5 alert_id status full_molformula src_compound_id l8 strength l3 heavy_atoms level3 enzyme_name helm_notation stem tax_id hrac_code patent_use_code ref_type num_alerts standard_upper_value comp_class_id route polymer_flag target_mapping frac_code bto_id bei version pref_name patent_id stat class_type psa pathway_id canonical_smiles db_source mw_monoisotopic confidence_score dosed_ingredient sequence_md5sum src_assay_id first_in_class frac_class_id job_id structure_type journal tbl cl_lincs_id parent_go_id company mol_irac_id relationship acd_logp hbd drug_substance_flag relation source pathway_key pchembl_value tissue_id l4 idx efo_id uo_units previous_company compound_name alert_set_id smid usan_stem protein_class_desc inorganic_flag cell_id cpd_str_alert_id standard_value entity_id num_lipinski_ro5_violations action_type related_tid organism molecule_type num_ro5_violations units standard_relation active_ingredient bao_id innovator_company mc_target_name ingredient relationship_type molsyn_id l6 ddd_id
shortname	chembl
tags	biotechnology health chemical bioinformatics medical
terms_of_use	CC BY-SA 3.0
title	ChEMBL
uuid	e232a192-965c-4ec9-904c-155b6dfe56c5
versioning	FALSE