lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-LZQZEXGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4occ(CCNC(C)=O)c4c3)cc12
InChIKey: BIXNYPIXYPNFDG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 502.61, ALogP 5.18, HBA 5, HBD 2, PSA 89.8, QED 0.25
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4scc(CCNC(C)=O)c4c3)cc12
InChIKey: YZZPRIVCFATWCH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 518.68, ALogP 5.65, HBA 5, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIKey: DXRCWRDHBIVBIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.35, ALogP 4.97, HBA 4, HBD 1, PSA 61.84, QED 0.47
Compound (SMILES): Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIKey: FQPJRGDRIOAJCS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.37, ALogP 5.41, HBA 3, HBD 1, PSA 38.05, QED 0.45