lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: XXDNJZWVKFFOLZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.44, ALogP 3.84, HBA 3, HBD 1, PSA 45.47, QED 0.68
Compound (SMILES): CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: NUFSAZSMSFQENI-YJJPMGAVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.36, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: ZDSICGBVBMSSBE-UROCCOEBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 412.49, ALogP 5.58, HBA 4, HBD 1, PSA 68.26, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: ZDSICGBVBMSSBE-PRSVDJLGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.49, ALogP 5.58, HBA 4, HBD 1, PSA 68.26, QED 0.41
Compound (SMILES): CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: SGEQJIBDLCPLBU-DORXLWPQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 4.51, HBA 3, HBD 1, PSA 45.47, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIKey: FBTLXMKHTKDMQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 426.52, ALogP 5.63, HBA 4, HBD 1, PSA 76.22, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YCJCCXANVWILMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 501.63, ALogP 7.9, HBA 3, HBD 1, PSA 63.33, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: QEVQBINBSHZTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 501.63, ALogP 7.9, HBA 3, HBD 1, PSA 63.33, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1
InChIKey: OSSJMBVEKCHVPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.53, ALogP 6.24, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: UHNBBKCHPZLRHF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.46, ALogP 3.82, HBA 4, HBD 1, PSA 58.36, QED 0.63
Compound (SMILES): CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: MDNLTAZSVNZLIV-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.47, ALogP 4.43, HBA 3, HBD 1, PSA 45.47, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCNc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: HBGMBWWOCFYKFE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.49, ALogP 4.97, HBA 5, HBD 2, PSA 80.29, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CNCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: NXIZZTBLFKHJCV-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.49, ALogP 4.61, HBA 5, HBD 2, PSA 80.29, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(C)Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: FCXQPXFVLDZXHP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 4.95, HBA 5, HBD 1, PSA 71.5, QED 0.41
Compound (SMILES): CC(=O)N(Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)Cc1nc(-c2ccccc2)oc1C
InChIKey: QWVMMWLVLYZWJO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP 4.87, HBA 5, HBD 1, PSA 88.57, QED 0.39
Compound (SMILES): O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.[K+]
InChIKey: OFTBRNWIVLIFIS-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 using NADPH as substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.39, ALogP 3.35, HBA 2, HBD 2, PSA 56.33, QED 0.77
Compound (SMILES): O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(CCc1ccccc1)CC3.[K+]
InChIKey: RLHDFPCPRIVLJF-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 using NADPH as substrate
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 334.42, ALogP 3.4, HBA 2, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: VARRERAPEJSWEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.58, ALogP 4.87, HBA 9, HBD 0, PSA 82, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): N#Cc1cccc2c(Br)n[nH]c12
InChIKey: MRGZUAUMTMLMTE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 222.04, ALogP 2.2, HBA 2, HBD 1, PSA 52.47, QED 0.74
Compound (SMILES): Cc1cc(Cl)cc(C)c1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: IDGWWFQBFRONBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.85, ALogP 6.56, HBA 4, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCc1cc(Cl)ccc1-2
InChIKey: UKLKVOUOPCWDIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 503.86, ALogP 6.51, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QQTHTJVJKRGTAC-FMKGYKFTSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.26, ALogP -0.03, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HPDQGYIGIVCECG-IGZWYBIHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 696.23, ALogP -3.92, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): CC[C@]1(O)O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIKey: IRHOAYPWMKMNPQ-MLTZJJJHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 724.29, ALogP -3.14, HBA 19, HBD 10, PSA 369.82, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=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: AJLLTXOUJGYGAA-JZMIEXBBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=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: AJLLTXOUJGYGAA-ABVWGUQPSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RZHCKCCBWWACOW-BHARQNLVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)C[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HBRQZJDFQWHINU-SELJRJPRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.26, ALogP -3.53, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=S)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: HIKNCKKYLUUROS-NCOIDOBVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 822.44, ALogP -1.45, HBA 21, HBD 10, PSA 370.31, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=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: YQQXUGVEZWDLKO-NCOIDOBVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 824.32, ALogP -3.49, HBA 20, HBD 10, PSA 395.22, QED 0.08
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=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)O2)c(=O)n1
InChIKey: FPNPSEMJLALQSA-MIYUEGBISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 773.32, ALogP -2.87, HBA 21, HBD 9, PSA 390.27, QED 0.09
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=S)[C@H](O)[C@@H]3O)O2)c(=O)n1
InChIKey: FYCRPTCGPHMUOQ-MIYUEGBISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 789.39, ALogP -1.5, HBA 21, HBD 9, PSA 373.2, QED 0.08
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)O3)c2[nH]1
InChIKey: FZOKIFDNPVZUQG-DBBURVGMSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 813.35, ALogP -3, HBA 22, HBD 10, PSA 418.95, QED 0.07
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: OFVNFLUJGDNPPM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at cloned glucocorticoid receptor-ligand binding domain expressed in african green monkey COS7 cells by GAL4 luciferase reporter assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 310.33, ALogP 3.57, HBA 3, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1
InChIKey: LYFZEFDZKPJBJK-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.35, ALogP 2.64, HBA 8, HBD 1, PSA 120.39, QED 0.5
Compound (SMILES): COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC
InChIKey: URSWGFSZIPXVPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using kemptide as substrate measured after 2 hrs by kinase-Glo luminescent kinase assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 605.71, ALogP 3.24, HBA 10, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): CCC1(c2ccco2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: BXMUAQLRVCWTKG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at cloned glucocorticoid receptor-ligand binding domain expressed in african green monkey COS7 cells by GAL4 luciferase reporter assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.39, ALogP 4.58, HBA 4, HBD 1, PSA 75.26, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccco2)(c2ccco2)OCC(=O)N3)c1
InChIKey: NDHCTRIUTPITKL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at cloned glucocorticoid receptor-ligand binding domain expressed in african green monkey COS7 cells by GAL4 luciferase reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.39, ALogP 4.81, HBA 5, HBD 1, PSA 88.4, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(C)=O)cc2c1
InChIKey: NSBGMKWKODVOIW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 3.44, HBA 3, HBD 1, PSA 62.4, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCNCC1
InChIKey: FSVUGYFGMKVKHY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant Nav1.8 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.75, ALogP 2.65, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WDOQRMZARYWHDS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 501.01, ALogP 3.64, HBA 6, HBD 0, PSA 92.58, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LECPFGFXSROPAT-LAEPLEHTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using ATF2 substrate by TR-FRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 855.99, ALogP -4.02, HBA 12, HBD 13, PSA 377.66, QED 0.02
Compound (SMILES): Cc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1
InChIKey: SWBRAZBBBQLMAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.32, ALogP 3, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(C2CCCCC2)CC1
InChIKey: OWKCSDFZMUWPDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant Nav1.8 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.9, ALogP 4.69, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RZRPTBIGEANTGU-IRIMSJTPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1
InChIKey: HJTNQQWICWEECK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant Nav1.2 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.56, ALogP 5.33, HBA 3, HBD 0, PSA 36.69, QED 0.71
Compound (SMILES): CN(C)CCNc1nc2cc(O)ccc2c2c1C(=O)c1ccccc1-2
InChIKey: ROWSTIYZUWEOMM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase 1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.39, ALogP 3.13, HBA 5, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIKey: RDNFSVWPIOKLKD-CSMHCCOUSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (gamma)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.18, ALogP 0.1, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-KRGADYIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): O=S(=O)(O)O.Oc1cccc2cccnc12
InChIKey: MRUMAIRJPMUAPZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: WPUCXGWTZVUGQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.41, ALogP 3.45, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BEWHODOAEGZIDE-YNALCKGOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1852.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RNDLHDADENIYQB-PYKOPHRNSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1730.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O
InChIKey: PTIKFFAQESKEGS-RLYKKVSASA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1824.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IQARFOIQUSLJBV-HFVQQTQISA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1900.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DXRJJIPQJUARAV-SZMGYULJSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1916.19
Compound (SMILES): O=C(CCc1ccccc1)CC(O)Cc1ccccc1
InChIKey: WWMLUCZLWNRNST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.36, ALogP 3.18, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: JZFSMVXQUWRSIW-BTJIZOSBSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1)NO
InChIKey: VPPFVJQPLWFTFT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)NO
InChIKey: JTDWOKCJBXCOBD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1)NO
InChIKey: QWGBIRYNINWQMY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)cc1)NO
InChIKey: KYKYBDPQRYYVLN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: VDVYPUQKQQZAQP-VDKARCBXSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1476.79
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: GYWQUYXIOMIUSN-SCOIVGQKSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1530.87
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(N)=O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1csc[n+]1C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: UUUMCMHCHPLAPZ-PMHNZZKJSA-O
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1544.92
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]nn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: SIPWBDDMNAUTNG-SJGHIIINSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1514.8
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: VXNSUGHXYUJKAG-OFRDJWLHSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1524.84
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: HXAVKIDMUJTIEM-OFRDJWLHSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1524.84
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: RBGABFZURPEVTF-OFRDJWLHSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1524.84
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccsc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: BFALDNZBLNDWMU-PMHNZZKJSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1529.88
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: BSBUVESIVQAPEC-ZTUWISBESA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1490.82
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: ZWGRTIDGLKIEMS-XMFJQSQOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1504.85
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: UYTJXNOKSSRZIA-ZTUWISBESA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1532.86
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: LTJSIONUIYPBNM-GAIGFMGPSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1580.9
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: VDTFZUDODVYEAQ-GAIGFMGPSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1538.86
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCNC1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: SDEOUMVKASFBFG-SQUBLMHESA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1530.88
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCNCC1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: BMLIWXUJOHYWPK-OFRDJWLHSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1530.88
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: XPNACTKSNQJUKY-IQKMKRTQSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1523.85
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: PLTHUPZHFFCLIW-SFICEKSFSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1447.75
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)S)[C@@H](C)O
InChIKey: AJONUWHGRIXLLX-SCOIVGQKSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1513.81
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIKey: HXPLFONFARJCJA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human adrenergic beta2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.97, ALogP 10.44, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCc3ccc4ccccc4c3)c2)c1
InChIKey: HSPABSYTWRUCGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 396.45, ALogP 4.89, HBA 3, HBD 2, PSA 81.42, QED 0.5
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)NO
InChIKey: QWAGLXWBHCFGBD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(F)cc3)nn2)c1)NO
InChIKey: FCXKQNJBMLYWTK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1)NO
InChIKey: ABWVQTTWUXBWDD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(CC(O)c3cccc(Br)c3)nn2)c1)NO
InChIKey: MEUDKJKEPABUEC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): Cc1nc2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1
InChIKey: DNRQRIUQDVKUPF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 2, PSA 50.08, QED 0.55
Compound (SMILES): Oc1ccc(-c2cnc(-c3cccc(O)c3)o2)cc1
InChIKey: QWBAQAYKEITCRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-HSD1-mediated 17-beta-estradiol formation in human T47D cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 253.26, ALogP 3.42, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)nc2)c(Br)[nH]1
InChIKey: KPXLXMUZOLULFL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.71, ALogP 7.11, HBA 2, HBD 1, PSA 41.57, QED 0.23
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO
InChIKey: KNYJYVXHDVYGRE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccc(F)cc2)cc1)NO
InChIKey: ZKGHRYATLBNIFZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1)NO
InChIKey: OSBJPHXXKNVNGT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2CC(O)c2cccc(Br)c2)cc1)NO
InChIKey: CXCJVOTTZRAIPS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PDEGDTTUBZXACY-ZOQUXTDFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.19, ALogP -2.51, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: XHYZCGGTDZPVPB-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of human PGES2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.92, ALogP 6.06, HBA 4, HBD 2, PSA 96.49, QED 0.23