lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nnn1-c1ccc(F)cc1F
InChIKey: UBKCIYMLUUFSDB-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.51, ALogP 5.1, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
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): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccccc2)ccc1O
InChIKey: IJTVGIOQMJOXGO-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.55, ALogP 3.3, HBA 6, HBD 4, PSA 91.18, QED 0.31
Compound (SMILES): CC(=O)O.NC(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QVUFRLYDTHLHTI-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.59, ALogP 2.79, HBA 7, HBD 6, PSA 146.3, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: NUMKSHPDXMTIAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 312.76, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): CC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: XBWPUKKLMDHENA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 236.66, ALogP 2.14, HBA 2, HBD 2, PSA 61.96, QED 0.8
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: CGYVWNFDAWEANQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.73, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: VKNZIKSPVZFIJW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.78, ALogP 3.75, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): O=C(CC1CCCCC1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: ISIGAIQQUSLSCQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.8, ALogP 4.09, HBA 2, HBD 2, PSA 61.96, QED 0.89
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: LZKXNZXRQFFQAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.77, ALogP 2.82, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccc(Cl)cc1Cl
InChIKey: NXWWCIVBMGLEIM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.73, ALogP 4.43, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccccn1
InChIKey: IKQJYEKVFJCZMM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.82, ALogP 2.52, HBA 4, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1cccnc1
InChIKey: FPYSFTPLUFNAKW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.82, ALogP 2.52, HBA 4, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccncc1
InChIKey: SLRTUQXBTOKZDJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.82, ALogP 2.52, HBA 4, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccc(F)cc1
InChIKey: UEICCWGZYSXNNK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.83, ALogP 3.26, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2ccccc12
InChIKey: YBMKUIPFJVPTQV-LYZGTLIUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 413.56, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc2ccccc2c1
InChIKey: QLFXOGOMCJQOQF-QDPGVEIFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.56, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3ccc(C(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)cc3OC)ccc2c1
InChIKey: LBLIPVGWOHKGGK-RNWIMVQKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 443.59, ALogP 6.56, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccnc1Cl
InChIKey: NQOFFOPZIDPXDH-WAIKUNEKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 398.93, ALogP 5.45, HBA 3, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)NC3CC4CCC(C3)N4C)c3ccccc32)c2ccccc12
InChIKey: BPQSEYFUAIEREA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 505.64, ALogP 3.88, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c2ccccc12
InChIKey: WCMJQWVGKBVEQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.63, ALogP 3.69, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)NC3CCN(C)CC3)c3ccccc32)c2ccccc12
InChIKey: QZDCJSLBKRIGNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.6, ALogP 3.35, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)NC3CCN(Cc4ccccc4)CC3)c3ccccc32)c2ccccc12
InChIKey: ACOAEBWKCOUSCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.7, ALogP 4.92, HBA 5, HBD 1, PSA 78.95, QED 0.35
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIKey: IUQCOLZYHWWSOT-YIXHJXPBSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa 388 ExsA DNA binding activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.43, ALogP 4.7, HBA 7, HBD 2, PSA 127.36, QED 0.15
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1
InChIKey: AMJXDVGSNMIOFV-WLRTZDKTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa 388 ExsA DNA binding activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.44, ALogP 4.67, HBA 6, HBD 2, PSA 108.01, QED 0.28
Compound (SMILES): CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIKey: SQKYXVBLTCPWIX-YIXHJXPBSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 446.49, ALogP 5.22, HBA 7, HBD 2, PSA 110.29, QED 0.14
Compound (SMILES): CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AEIHJAGESPJDDO-MOAMTLHQSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 509.3, ALogP -0.95, HBA 11, HBD 6, PSA 222.36, QED 0.18
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: FDAHZSCVHWONGQ-RQDZQORCSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.23, ALogP -2.41, HBA 10, HBD 6, PSA 213.13, QED 0.2
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: KIZYLLIBNRZPJA-QJXOTMQHSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.18, ALogP -2.05, HBA 11, HBD 7, PSA 255.14, QED 0.19
Compound (SMILES): CCCc1nc(C)c2c(NC(=O)OCC)nc3ccc(OC)nc3n12
InChIKey: PAJXSBMFHFVGLO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 343.39, ALogP 3.12, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): CCCc1nc(C)c2c(N(C(=O)OC)C(=O)OC)nc3ccc(OC)nc3n12
InChIKey: PEQGFUKWBJHWJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 387.4, ALogP 2.89, HBA 9, HBD 0, PSA 108.15, QED 0.67
Compound (SMILES): CCCc1nc(C)c2c(N(C)C(=O)OC)nc3ccc(OC)nc3n12
InChIKey: ZRRFTWBRZKCVAY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.39, ALogP 2.75, HBA 7, HBD 0, PSA 81.85, QED 0.72
Compound (SMILES): CCCc1nc(C)c2c(NC(N)=O)nc3ccc(OC)nc3n12
InChIKey: GHZGUESTFIHLEW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 314.35, ALogP 2.04, HBA 6, HBD 2, PSA 107.43, QED 0.77
Compound (SMILES): CCCc1nc(C)c2c(NC(=O)NC)nc3ccc(OC)nc3n12
InChIKey: LEUKXOCBLWSMSV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.38, ALogP 2.3, HBA 6, HBD 2, PSA 93.44, QED 0.77
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCc1ccccc1)NO
InChIKey: RKRHQUPEWJEDMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.5, ALogP 2.78, HBA 6, HBD 4, PSA 125.35, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCCc1ccccc1)NO
InChIKey: GZLJTMJBUUAYEG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.53, ALogP 3.17, HBA 6, HBD 4, PSA 125.35, QED 0.2
Compound (SMILES): CN(C)CCn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21
InChIKey: UAMXADVNCGYCQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 404.47, ALogP 1.1, HBA 7, HBD 4, PSA 128.59, QED 0.27
Compound (SMILES): CCN(CC)CCn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21
InChIKey: MZMRHGDCPYWCCN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.53, ALogP 1.88, HBA 7, HBD 4, PSA 128.59, QED 0.23
Compound (SMILES): Cc1cc(OCCCNCC2CCCN(C)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: IDIYNCNZIJYGSP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 424.56, ALogP 4.69, HBA 4, HBD 2, PSA 53.18, QED 0.52
Compound (SMILES): Cc1cc(OCCCNCc2cccnc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: JRJCLWHPZORVGD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.49, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): Cc1cc(OCCCNCc2ccccn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DJVAZFOUJAETMH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): Cc1cc(OCCCCCc2cccnc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DSAGOLYHZLUNNI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.5, ALogP 6.17, HBA 3, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): O=C(O)[C@H](Oc1ccc(-c2ccc(-c3c(Cc4ccc(O)cc4O)sc4ccccc34)cc2)cc1)c1ccccc1
InChIKey: BFJLHKAOGUUVFL-UUWRZZSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.66, ALogP 8.44, HBA 5, HBD 3, PSA 86.99, QED 0.17
Compound (SMILES): CC(=O)CSc1cnnn1-c1ccccc1
InChIKey: ZEWXXPJFFAXSFB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 233.3, ALogP 1.95, HBA 5, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)CSc1cnnn1-c1ccccc1
InChIKey: GBYJELSICVYLDA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.38, ALogP 2.97, HBA 5, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): O=C(CSc1cnnn1-c1ccccc1)c1ccccc1
InChIKey: IUFRQIYKTUXDJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.37, ALogP 3.24, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): O=C(CSc1cnnn1-c1ccccc1)c1ccc(F)cc1
InChIKey: XUVBZYSYFPVIFK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.36, ALogP 3.38, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): O=C(CSc1cnnn1-c1ccccc1)c1cccc(F)c1
InChIKey: DHKRMASXGCEPOC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 313.36, ALogP 3.38, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCN1CCN(CCCCCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: SDCCOIUHZNWQIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.66, ALogP 4.89, HBA 4, HBD 0, PSA 18.95, QED 0.39
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: GYCQGSQJICZJAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.6, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): CCCN(CCC)CCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: FVHPNAPOIIIEBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 390.66, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CCCCN(CCCC)CCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: GQSQPANAQOTVRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.71, ALogP 7.15, HBA 3, HBD 0, PSA 15.71, QED 0.21
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCCCN2CCCC2)cc1
InChIKey: OBKYZNYIGNZWNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.64, ALogP 6.12, HBA 3, HBD 0, PSA 15.71, QED 0.32
Compound (SMILES): O=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2Cc2ccccc2)c2ccccc21
InChIKey: QXORAEIGNFTMHP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.5, ALogP 4.02, HBA 4, HBD 1, PSA 79.61, QED 0.52
Compound (SMILES): O=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21
InChIKey: IMPLHMWUQFCIPF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.53, ALogP 4.06, HBA 4, HBD 1, PSA 79.61, QED 0.48
Compound (SMILES): Cc1noc(C)c1CN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIKey: VLFPTMMXJBTMSK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.5, ALogP 3.62, HBA 6, HBD 1, PSA 105.64, QED 0.5
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)O
InChIKey: OXGFZDDVVKJKCX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 426.54, ALogP 4.17, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: PBKPCQGTLBWXBQ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CNMDDAFIBJNBFQ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3c(-c4ccccc4)nn(C)c3Cl)ccc2c1
InChIKey: BHVLKNXTDWOMMA-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.98, ALogP 5.98, HBA 4, HBD 0, PSA 33.95, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CUVRRTILZWEZCN-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.52, ALogP 5.89, HBA 4, HBD 0, PSA 42.16, QED 0.42
Compound (SMILES): CC(=O)O.CS(=O)(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: KVEWFLGJDBNYAW-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 510.65, ALogP 2.67, HBA 8, HBD 5, PSA 137.35, QED 0.19
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
InChIKey: TVWAEQRFKRTYIG-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 486.44, ALogP 4.61, HBA 6, HBD 4, PSA 91.18, QED 0.26
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cc(Cl)ccc2Cl)ccc1O
InChIKey: JBDRHRUVGADQON-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 486.44, ALogP 4.61, HBA 6, HBD 4, PSA 91.18, QED 0.26
Compound (SMILES): CC(=O)O.Cc1cc(C)cc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: LKTHORNZFCSYDK-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.6, ALogP 3.92, HBA 6, HBD 4, PSA 91.18, QED 0.29
Compound (SMILES): CNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SAGGCAPQVJYEGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.8, ALogP 3.08, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NC1CC1)c1ccccc1
InChIKey: SKYALJGMRAGHEN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.84, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SWUSXUHTTZKEQG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.83, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NCc1ccccc1)c1ccccc1
InChIKey: QJDSLVQBWYNFIQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 417.9, ALogP 4.65, HBA 3, HBD 3, PSA 73.99, QED 0.43
Compound (SMILES): CC(NCc1ccccc1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: QICFULGAOAYEPU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.83, ALogP 3.3, HBA 3, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4)ccc32)cc1
InChIKey: CYDLCUXCVZSTJQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4C(F)(F)F)ccc32)cc1
InChIKey: KXMIQTYNLXAGIV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIKey: MBWIUTICWNMOQW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccc(Br)cc1
InChIKey: NEHGHSXICYDAEU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.73, ALogP 3.89, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccc(Cl)cc1
InChIKey: XBFAFSAUQFDEOK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.28, ALogP 3.78, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1
InChIKey: XBFAFSAUQFDEOK-CVEARBPZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.28, ALogP 3.78, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIKey: XBFAFSAUQFDEOK-JKSUJKDBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.28, ALogP 3.78, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cnc2ccccc2c1
InChIKey: XKCJUFAJCSYONZ-JIPXPUAJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.55, ALogP 5.95, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2ncccc12
InChIKey: DBQKUCDYLFRUAO-XHCCPWGMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 414.55, ALogP 5.95, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2cccnc12
InChIKey: JPBNIWAIRSKBSQ-NFQMXDRXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 414.55, ALogP 5.95, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1/C=C/c1ccccc1
InChIKey: LGECFSPXBTWJLX-RGPSFKGRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 389.54, ALogP 5.91, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)N3CC(N)C3)c3ccccc32)c2ccccc12
InChIKey: PMAPGXWUJZURNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.52, ALogP 2.31, HBA 5, HBD 1, PSA 92.94, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)N3CC(CN)C3)c3ccccc32)c2ccccc12
InChIKey: DVVPUVMWZHQFNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.55, ALogP 2.56, HBA 5, HBD 1, PSA 92.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)N3CCNCC3)c3ccccc32)c2ccccc12
InChIKey: HLGMXGTZZOBOSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.55, ALogP 2.57, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3CN(S(=O)(=O)c4ccc(OC)c5ccccc45)c4ccccc43)CC2)c1
InChIKey: FVRZWGAORLIRIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 557.67, ALogP 4.5, HBA 6, HBD 0, PSA 79.39, QED 0.35
Compound (SMILES): CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1
InChIKey: UIJRIOCNRHHEEP-WLRTZDKTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.5, ALogP 5.19, HBA 6, HBD 2, PSA 90.94, QED 0.26
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cn1
InChIKey: ZZJVLEKIFZKGHP-QDEBKDIKSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa 388 ExsA DNA binding activity
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 443.42, ALogP 4.1, HBA 8, HBD 2, PSA 140.25, QED 0.15
Compound (SMILES): CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cn1
InChIKey: MKFQTMBWRIOLQO-WTDSWWLTSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 447.48, ALogP 4.62, HBA 8, HBD 2, PSA 123.18, QED 0.15
Compound (SMILES): CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cn1
InChIKey: XSQFDLOSHPPCKF-XCVCLJGOSA-N
Target: HTH-type transcriptional regulator ExsA (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P26993
Assay: Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.49, ALogP 4.58, HBA 7, HBD 2, PSA 103.83, QED 0.27
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: RPNVUPIADXEPEY-OFHVYEONSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.18, ALogP -0.81, HBA 10, HBD 6, PSA 234.91, QED 0.25
Compound (SMILES): CCN(CC)CC.CO/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YSTSARZCYLQSIB-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.18, ALogP -2.4, HBA 13, HBD 7, PSA 268.89, QED 0.13
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MMAQZGJVFNLLQE-CNAMJEKYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 708.36, ALogP -4.2, HBA 18, HBD 9, PSA 348.69, QED 0.09
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: CSFOGBZJBHSYFU-CNAMJEKYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 739.37, ALogP -4.21, HBA 20, HBD 9, PSA 362.44, QED 0.07
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OC)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: VRDDLMOUKGBIFO-ZNYGVHBGSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 768.41, ALogP -4.1, HBA 21, HBD 9, PSA 366.96, QED 0.07
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LERJSVBIVXGYJA-VNQMUNOFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 566.29, ALogP -0.14, HBA 13, HBD 6, PSA 253.37, QED 0.2
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JTISMBXSICYINI-VNQMUNOFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 560.24, ALogP -0.41, HBA 13, HBD 6, PSA 253.37, QED 0.2
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: CBWKDARXJWEMFT-NVLFUPLVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.28, ALogP -4.68, HBA 18, HBD 10, PSA 343.52, QED 0.1
Compound (SMILES): CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1I
InChIKey: KCQUNADKRARFDK-QAKXCFQNSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 772.18, ALogP -4.07, HBA 18, HBD 10, PSA 343.52, QED 0.08
Compound (SMILES): CCN(CC)CC.O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: XVNKGHUJBWTXGM-UWTPMCBFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 764.42, ALogP -3.32, HBA 20, HBD 9, PSA 349.73, QED 0.07
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DTSFQIFRPUYTME-WTCMLTMYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.31, ALogP -4.57, HBA 17, HBD 10, PSA 334.29, QED 0.1
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DZARARRKRUKJGB-WTCMLTMYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 675.32, ALogP -4.57, HBA 19, HBD 10, PSA 348.04, QED 0.07
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QBEUFSHGBAAQEV-MOAMTLHQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 589.28, ALogP -0.31, HBA 14, HBD 6, PSA 257.89, QED 0.15
Compound (SMILES): CCCc1nc(C)c2c(NC(=O)NC(C)C)nc3ccc(OC)nc3n12
InChIKey: RZPUOVCDHIQAQM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.43, ALogP 3.08, HBA 6, HBD 2, PSA 93.44, QED 0.73
Compound (SMILES): CCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: XRJAAHKOWFFZJX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 335.39, ALogP 1.53, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): CCCc1nc(C)c2c(NS(=O)(=O)CC)nc3ccc(OC)nc3n12
InChIKey: DKHVXRYXLGJJEQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.44, ALogP 2.31, HBA 7, HBD 1, PSA 98.48, QED 0.72
Compound (SMILES): CCCc1nc(C)c2c(NS(=O)(=O)CCC)nc3ccc(OC)nc3n12
InChIKey: FBEXNBCUXGNZPP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.47, ALogP 2.7, HBA 7, HBD 1, PSA 98.48, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21
InChIKey: YAGVQXLSIRXWHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 2.13, HBA 7, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: FLEMUVTXATYOIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 534.66, ALogP 3.42, HBA 7, HBD 4, PSA 128.59, QED 0.15
Compound (SMILES): CCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc2n1CCN1CCCC1
InChIKey: RYJVQXRRTHIVGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.62, ALogP 2.98, HBA 7, HBD 4, PSA 128.59, QED 0.2
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: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: QCINTPVMKFHWPN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 379.84, ALogP 5.28, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): Cc1cc(OCCCN2Cc3cccnc3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: PXEXXYIIWLQCNP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.5, ALogP 5.17, HBA 4, HBD 1, PSA 54.04, QED 0.44
Compound (SMILES): Cc1cc(OCCCNCc2cnccn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: JVVAEDXXKBNOIX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 4.33, HBA 5, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DTGZGHPOXFQXNP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 407.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.36