lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: SMHBUEWLEDJPBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 11295.7 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substrate measured after 60 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.41, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: TWQIOOHEKFFYJQ-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.91, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.42
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: LFJXCZVMRYLIQY-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: UCTQPNSFBJKPRX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 450.9, ALogP 5.67, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: OJSYHQJJZVGGBN-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cc(Cl)cc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: HQCZRLVYPNLNQN-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 516.9, ALogP 6.43, HBA 4, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: UINDZFWNNOYDTP-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 500.9, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: IFKQAJFRAOXFQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 512.92, ALogP 6.48, HBA 3, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: A0A1D5QMT1
Assay: Antagonist activity at full length rhesus monkey TRPA1 transfected in HEK293F cells assessed as blockade of MO-induced TRPA1 channel activation by measuring Ca2+ influx in presence of 120 uM MO by FLIPR calcium assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicles from MRP2-expressing LLC PK1 cells
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1214.65
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3518.4 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: SMHBUEWLEDJPBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting in presence of 10% human serum
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay in presence of 10% human serum
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at prostanoid EP4 receptor in human whole blood assessed as inhibition of TNF-alpha-induced IP-10 release in presence EP4 agonist L-000902688
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human tankyrase1 after 30 mins by spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at TRPA1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: FZJZSKSTCHYNGH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.3, ALogP 3.11, HBA 7, HBD 0, PSA 79.77, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(Cl)cc2)c1C
InChIKey: DNHSHXYCJODQKR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.88, ALogP 4.83, HBA 4, HBD 1, PSA 59.16, QED 0.45
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: HGUKTKACMSNZLG-OAHLLOKOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.44, ALogP 2.47, HBA 8, HBD 1, PSA 91.16, QED 0.7
Compound (SMILES): CC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: MBLGEEKSFMHNPQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.37, ALogP 2.99, HBA 10, HBD 1, PSA 133.53, QED 0.2
Compound (SMILES): Fc1ccc(Nc2ccc3ccccc3n2)c(F)c1
InChIKey: JHHFYFVKAWMPMY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.25, ALogP 4.26, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: INGPTEYTSABOBL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.55, ALogP 2.85, HBA 7, HBD 1, PSA 97.83, QED 0.58
Compound (SMILES): O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1
InChIKey: XRPPCBRVBFSZKT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.33, ALogP 3.96, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2
InChIKey: BLHVSLNMKSONKB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.33, ALogP 5.3, HBA 7, HBD 0, PSA 125.72, QED 0.3
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WNJMDHMMLDFHKS-IQGXZWDMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 607.71, ALogP 4.52, HBA 7, HBD 1, PSA 101.31, QED 0.3
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1
InChIKey: QHPLVOGJTWERNY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 4.13, HBA 6, HBD 2, PSA 100.86, QED 0.66
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: MOAYQPPWNLQINH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.51, ALogP 4.69, HBA 6, HBD 1, PSA 63.42, QED 0.44
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC2CCCCCCC2)o1
InChIKey: DVJAWJPFGBKOCS-VAWYXSNFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.36, ALogP 3.83, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O
InChIKey: MDOWKDQNQIUBFR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.36, ALogP 3.91, HBA 6, HBD 0, PSA 73.31, QED 0.32
Compound (SMILES): COc1ccccc1N1C(=O)CC(Sc2n[nH]c(-c3cccc(C)c3)n2)C1=O
InChIKey: AUDIVYGPQDIIBY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): OC1=C2C(=Nc3nc(C(F)(F)F)nn3C2c2ccccc2)CC(c2ccco2)C1
InChIKey: ZRUUHKDLWPMVIM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.36, ALogP 4.96, HBA 6, HBD 1, PSA 76.44, QED 0.66
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@@H]5[C@@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-LJHHUADVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VPTIJSFMWFCPFI-NNRCMAHHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 561.68, ALogP 4.8, HBA 5, HBD 0, PSA 71.85, QED 0.3
Compound (SMILES): C=CCNc1ncnc2c1[nH]c1ccc(C)cc12
InChIKey: HMKHTZJLQYRQSJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.02, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCc2cccnc2)c1
InChIKey: HMMDLONVVLGXEV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8