{"assignment_state":"measured-target-source-verified","connectivity_smiles":"CC(C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl","descriptors":{"heavy_atom_count":37,"hydrogen_bond_acceptor_count":13,"hydrogen_bond_donor_count":6,"rotatable_bond_count":9,"tpsa":196},"evidence_class":"chemical-identity","exact_mass":"580.0691082","formal_charge":0,"identity_resolution":{"attempt_state":"reused","expected_pubchem_cid":130205852,"lookup_mode":"pinned-cid","lookup_value":130205852,"source":"PubChem"},"identity_state":"resolved","inchi":"InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1","inchikey":"MFYLCAMJNGIULC-KCVUFLITSA-N","known_compound_interaction_reconciliation":{"identity_match":"unique-exact-standard-inchikey","interaction_id":"KCI-CHEMBL-22396878","reconciled_at":"2026-09-05","script":"reconcile_known_compound_interactions.py","source_collection":"known-compound-interactions.json","source_collection_sha256":"26aaa2e132443759fd200931f372de154e56b370d6ecd291299684383a3ce627"},"known_interaction_refs":[{"claim":"the exact chemical identity has a measured protein-target database record","claim_limit":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"directness":"unique-exact-standard-inchikey-match","interaction_id":"KCI-CHEMBL-22396878","measurement":{"activity_id":22396878,"assay_chembl_id":"CHEMBL4668690","assay_description":"Inhibition of CD73 in human PBMC using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL4665688","document_year":2020,"pchembl_value":"10.96","relation":"=","type":"IC50","units":"nM","value":"0.011"},"relationship_class":"measured-binding-database-record","relationship_id":"KCI:KCI-CHEMBL-22396878:RF007","source":"ChEMBL","source_molecule_id":"CHEMBL4471306","source_target_id":"CHEMBL5957","standard_inchi_key":"MFYLCAMJNGIULC-KCVUFLITSA-N","target_id":"T-ENSG00000135318","target_symbol":"NT5E"}],"known_target_ids":["T-ENSG00000135318"],"molecular_class":"small-molecule","molecular_formula":"C20H24ClFN4O9P2","molecular_weight":"580.8","molecule_id":"RF007","monoisotopic_mass":"580.0691082","name":"Quemliclustat","panel":"reference-ligand","preparation_state":"unprepared-source-record","pubchem_cid":130205852,"pubchem_title":"Quemliclustat","query_name":"quemliclustat","screening_eligibility":"identity-resolved-needs-preparation","source_class":"curated-known-interactor-candidate","source_refs":[{"claim":"chemical-identity","source":"PubChem","url":"https://pubchem.ncbi.nlm.nih.gov/compound/130205852"}],"source_smiles":"C[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl","source_snapshot":{"bytes":993,"sha256":"031a9bc26517f90b88510ae35d6d160814402ffd5b9ecb7a41855ac1d1400603"},"target_assignment_evidence_class":"measured-binding-database-record","target_lookup_intentions":["NT5E"]}