lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1O
InChIKey: FSDSRBBDBJWCPP-MNOVXSKESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 0.47, HBA 5, HBD 2, PSA 104.87, QED 0.73
Compound (SMILES): COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C
InChIKey: BISSARGBWBMIBQ-NEPJUHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 301.3, ALogP 0.78, HBA 5, HBD 1, PSA 93.87, QED 0.81
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1F
InChIKey: QOSVEXTUSUKSFY-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 289.27, ALogP 0.91, HBA 4, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Br
InChIKey: ZYKKIXLKKTZKHV-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 350.17, ALogP 1.53, HBA 4, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C#N
InChIKey: CRFJIYMUTYGLML-OLZOCXBDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 296.29, ALogP 0.64, HBA 5, HBD 1, PSA 108.43, QED 0.76
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(F)c1F
InChIKey: RGNPRJOXPPHAJR-KCJUWKMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 293.23, ALogP 0.74, HBA 4, HBD 1, PSA 84.64, QED 0.77
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(F)c1Cl
InChIKey: BZSXHZSFVATPJB-KCJUWKMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 309.68, ALogP 1.25, HBA 4, HBD 1, PSA 84.64, QED 0.79
Compound (SMILES): COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1Cl
InChIKey: JSQFGXZSTWFPLT-KOLCDFICSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.72, ALogP 1.12, HBA 5, HBD 1, PSA 93.87, QED 0.82
Compound (SMILES): Cc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1Cl
InChIKey: ZIXVLMCRDZXVOC-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C
InChIKey: XIAKBKWZEZOHCU-NEPJUHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.3, ALogP 0.78, HBA 5, HBD 1, PSA 93.87, QED 0.81
Compound (SMILES): COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F
InChIKey: HNLRGNVQQIQFGA-KOLCDFICSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 355.27, ALogP 1.49, HBA 5, HBD 1, PSA 93.87, QED 0.81
Compound (SMILES): CCc1cc(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O
InChIKey: GIKABKWZALVTMN-OLZOCXBDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.3, ALogP 1.02, HBA 4, HBD 1, PSA 84.64, QED 0.82
Compound (SMILES): CCc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F
InChIKey: UKUAPXUWNVUTGS-YPMHNXCESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.3, ALogP 2.04, HBA 4, HBD 1, PSA 84.64, QED 0.82
Compound (SMILES): O=C(NC1CC1)c1cnn2c1NC(c1ccccc1)C2
InChIKey: KTVSDQCADVEAQG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 1.94, HBA 4, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)c1cnn2c1NC(c1ccccc1)C2
InChIKey: RDRDXGXVZKDZFQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.58, HBA 4, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): O=C(c1cnn2c1NC(c1ccccc1)C2)N1CCCC1
InChIKey: ZHHVEXKQFHIESX-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 2.29, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): O=C(c1cnn2c1NC(c1ccccc1)C2)N1CCCCC1
InChIKey: JREZOHWEVMLVDH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.68, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): O=C(c1cnn2c1NC(c1ccccc1)C2)N1CCOCC1
InChIKey: NBTYONDXFJRHDD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 1.52, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): O=C(c1cnn2c1NC(c1ccccc1)C2)N1CCCCCC1
InChIKey: JQTUYUAMTRKPEI-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.07, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): O=C(NCc1ccccc1)c1cnn2c1NC(c1ccccc1)C2
InChIKey: BRFVWGURYXMMJB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.98, HBA 4, HBD 2, PSA 58.95, QED 0.78
Compound (SMILES): CNc1nc2cc3ccccc3cc2n2c(C)cnc12
InChIKey: UOQMKZIYNRHZEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 262.32, ALogP 3.39, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): O=C(c1cnn2c1NC(c1ccccc1)C2)N1CCN(Cc2ccccc2)CC1
InChIKey: DJHMATLRCWOTQH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.49, ALogP 3.01, HBA 5, HBD 1, PSA 53.4, QED 0.75
Compound (SMILES): Cc1cnc2c(NCCO)nc3cc4ccccc4cc3n12
InChIKey: UMGOIQFASVFXBU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 292.34, ALogP 2.75, HBA 5, HBD 2, PSA 62.45, QED 0.57
Compound (SMILES): Cc1cnc2c(NCCN3CCCCC3)nc3cc4ccccc4cc3n12
InChIKey: KFIFSKNSIUVOCG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 359.48, ALogP 4.24, HBA 5, HBD 1, PSA 45.46, QED 0.55
Compound (SMILES): CNc1nc2cc3ccccc3cc2c2c(C)cnn12
InChIKey: MDTKQKJDAXYFCW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 262.32, ALogP 3.39, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): CNCCNc1nc2cc3ccccc3cc2c2c(C)cnn12
InChIKey: MZGNCCPVHUSMIB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 305.39, ALogP 2.98, HBA 5, HBD 2, PSA 54.25, QED 0.45
Compound (SMILES): CNc1nc2cc3ccccc3cc2c2c1ncn2C
InChIKey: ODFIBXFJCDPCHA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 262.32, ALogP 3.32, HBA 4, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): Cn1cnc2c(NCCN)nc3cc4ccccc4cc3c21
InChIKey: AKFPEKVULJCIRV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 291.36, ALogP 2.65, HBA 5, HBD 2, PSA 68.76, QED 0.57
Compound (SMILES): O=C(O)CCC1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(C(=O)O)cc43)cc21
InChIKey: BDICMWVTYHPCQG-YBEGLDIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.4, ALogP 3.49, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): CC(C)CC(=O)OCC1(CO)OC(=O)/C(=C\CC(CC(C)C)CC(C)C)O1
InChIKey: ZUEBVOBVOOOOFN-QGMBQPNBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichia coli
Measurement: Ki = 19.83 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CC(C)C/C=C1/OC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: RTCZBLSQEWBMGH-QGMBQPNBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse wild type C1b domain of PKCdelta expressed in Escherichia coli
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 384.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): O=C(O)CCC1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)cc21
InChIKey: XIJGSRCEYCJYLN-YBEGLDIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.29, ALogP 4.55, HBA 2, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-n5ccnc5)cc4)CC3)C2=O)c1
InChIKey: WIFGAYBFSSWCPA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.61, ALogP 5.02, HBA 6, HBD 0, PSA 70.91, QED 0.31
Compound (SMILES): O=C1NC(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F
InChIKey: UZBSSSZMVKCYFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.49, ALogP 3.1, HBA 5, HBD 1, PSA 70.47, QED 0.63
Compound (SMILES): O=C(O)CCC1CCCc2[nH]c(/C=C3\C(=O)Nc4ccccc43)cc21
InChIKey: YJTRJTNNIPXFJB-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.39, ALogP 3.79, HBA 2, HBD 3, PSA 82.19, QED 0.74
Compound (SMILES): CCN1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)C1=O
InChIKey: MTRPUUNNZYWHTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.54, ALogP 3.83, HBA 5, HBD 0, PSA 61.68, QED 0.52
Compound (SMILES): COCCOc1ccc2c(Nc3cc(O)c(Cl)cc3F)ncnc2c1
InChIKey: BIKCGYWZXMEPEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.78, ALogP 3.9, HBA 6, HBD 2, PSA 76.5, QED 0.65
Compound (SMILES): CCCCN1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)C1=O
InChIKey: QHQVEAJEFHEAMT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.6, ALogP 4.61, HBA 5, HBD 0, PSA 61.68, QED 0.43
Compound (SMILES): O=C1N(C2CCCCC2)C(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F
InChIKey: KBQZRHPBPJPEKL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.63, ALogP 5.14, HBA 5, HBD 0, PSA 61.68, QED 0.43
Compound (SMILES): O=C1N(c2ccccc2)C(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F
InChIKey: GUMYTXPIUDRCCP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 509.59, ALogP 5.02, HBA 5, HBD 0, PSA 61.68, QED 0.34
Compound (SMILES): O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F
InChIKey: ODLRYYFKCKZBFP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.61, ALogP 5.01, HBA 5, HBD 0, PSA 61.68, QED 0.32
Compound (SMILES): O=C1N(CCc2ccccc2)C(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F
InChIKey: GYEHSPMYPANVHO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 537.64, ALogP 5.05, HBA 5, HBD 0, PSA 61.68, QED 0.3
Compound (SMILES): Cc1cccc2c1/C(=C\c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1N(c2cccc3ccccc23)C(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F
InChIKey: TXRYRZSQIMOUKK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 559.65, ALogP 6.17, HBA 5, HBD 0, PSA 61.68, QED 0.23
Compound (SMILES): O=C1N(C2CCCc3ccccc32)C(=O)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F
InChIKey: BAFGXZMFFXRBQV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 563.68, ALogP 5.89, HBA 5, HBD 0, PSA 61.68, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-n5ccnc5C)cc4)CC3)C2=O)c1
InChIKey: GODOQGRZKLKQSO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 553.64, ALogP 5.33, HBA 6, HBD 0, PSA 70.91, QED 0.29
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-n5cccc5)cc4)CC3)C2=O)c1
InChIKey: SPUNALFSCHUGOA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.62, ALogP 5.63, HBA 5, HBD 0, PSA 58.02, QED 0.29
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccnc5)cc4)CC3)C2=O)c1
InChIKey: OAQMOBFXPMYRII-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.63, ALogP 5.9, HBA 5, HBD 0, PSA 65.98, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccncc5)cc4)CC3)C2=O)c1
InChIKey: FLYSTSPNPXBSFJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 550.63, ALogP 5.9, HBA 5, HBD 0, PSA 65.98, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cncnc5)cc4)CC3)C2=O)c1
InChIKey: CTXRHMHOCAVELO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 551.62, ALogP 5.29, HBA 6, HBD 0, PSA 78.87, QED 0.29
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccc(C)nc5)cc4)CC3)C2=O)c1
InChIKey: PIUQYOUZNARGQR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 564.66, ALogP 6.21, HBA 5, HBD 0, PSA 65.98, QED 0.25
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccc(OC)nc5)cc4)CC3)C2=O)c1
InChIKey: FIWUCUMYHZJORV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 580.66, ALogP 5.91, HBA 6, HBD 0, PSA 75.21, QED 0.24
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccc(N)nc5)cc4)CC3)C2=O)c1
InChIKey: FUZADFOVBMYWBQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.65, ALogP 5.48, HBA 6, HBD 1, PSA 92, QED 0.3
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)c(C)cc3C)c2c1C(C)C
InChIKey: FWYYSZWAUQVIEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.49, ALogP 3.68, HBA 8, HBD 2, PSA 106.85, QED 0.44
Compound (SMILES): COc1cncc(-c2ccc(CN3CCC4(CC3)C(=O)N(c3cccc(OC)c3)C(=O)N4Cc3ccccc3F)cc2)c1
InChIKey: GMAUZWFHZJGCSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 580.66, ALogP 5.91, HBA 6, HBD 0, PSA 75.21, QED 0.24
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cncc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: CUENABWMXANJQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 575.64, ALogP 5.77, HBA 6, HBD 0, PSA 89.77, QED 0.26
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cnccc5OC)cc4)CC3)C2=O)c1
InChIKey: IIFWQQSTZJCTCC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 580.66, ALogP 5.91, HBA 6, HBD 0, PSA 75.21, QED 0.24
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cnccc5Cl)cc4)CC3)C2=O)c1
InChIKey: YRVMZOOQBWUHES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 585.08, ALogP 6.55, HBA 5, HBD 0, PSA 65.98, QED 0.23
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(O)c(Cl)cc3F)c2cc1OCCOC
InChIKey: OAQPUVWKEKSUAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.86, ALogP 3.92, HBA 8, HBD 2, PSA 94.96, QED 0.46
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccccc5)cc4)CC3)C2=O)c1
InChIKey: QJRUNBLNDIRCPC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 549.65, ALogP 6.5, HBA 4, HBD 0, PSA 53.09, QED 0.25
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccccc5C#N)cc4)CC3)C2=O)c1
InChIKey: XQBWIARVXWWNTC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 574.66, ALogP 6.38, HBA 5, HBD 0, PSA 76.88, QED 0.24
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2CCC(=O)O
InChIKey: NUMXVKYVOSSCLA-YVLHZVERSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.42, ALogP 3.8, HBA 3, HBD 3, PSA 91.42, QED 0.7
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: VJVGNLWFBAMJAU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.66, ALogP 6.38, HBA 5, HBD 0, PSA 76.88, QED 0.24
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5ccc(C#N)cc5)cc4)CC3)C2=O)c1
InChIKey: DWZMRXKNJUFLCA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 574.66, ALogP 6.38, HBA 5, HBD 0, PSA 76.88, QED 0.24
Compound (SMILES): Cc1cc2c(cc3c4c(cccc42)NC3=O)[nH]1
InChIKey: ACTSTIBGWRUXHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 222.25, ALogP 3.2, HBA 1, HBD 2, PSA 44.89, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc(CN3CCC4(CC3)C(=O)N(c3cccc(OC)c3)C(=O)N4Cc3ccccc3F)cc2)c1
InChIKey: YPWCWAUPZNYIAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 579.67, ALogP 6.51, HBA 5, HBD 0, PSA 62.32, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)cc3C)c2cc1OC
InChIKey: ANBPMJPMSHSIPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.37, ALogP 4.01, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(NC(C)=O)c5)cc4)CC3)C2=O)c1
InChIKey: RLLJIFQAPOMTDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 606.7, ALogP 6.46, HBA 5, HBD 1, PSA 82.19, QED 0.23
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1sccc1Br
InChIKey: ZGCKMTQNGWQKEN-VQHVLOKHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(NS(C)(=O)=O)c5)cc4)CC3)C2=O)c1
InChIKey: PTBVZWLQUNTUCO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 642.75, ALogP 5.88, HBA 6, HBD 1, PSA 99.26, QED 0.23
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(O)c5)cc4)CC3)C2=O)c1
InChIKey: CKNAYIGNFCNTLX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 565.65, ALogP 6.21, HBA 5, HBD 1, PSA 73.32, QED 0.27
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(C(C)=O)c5)cc4)CC3)C2=O)c1
InChIKey: SIRWJQPRPKEEGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 591.68, ALogP 6.71, HBA 5, HBD 0, PSA 70.16, QED 0.17
Compound (SMILES): COc1cccc(N2C(=O)N(Cc3ccccc3F)C3(CCN(Cc4ccc(-c5cccc(N(C)CCC#N)c5)cc4)CC3)C2=O)c1
InChIKey: RTZVESTWCBELHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 631.75, ALogP 6.85, HBA 6, HBD 0, PSA 80.12, QED 0.18
Compound (SMILES): COc1cccc(N2C(=O)NC3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: UIFGIQVGOAIGMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.54, ALogP 4.32, HBA 5, HBD 1, PSA 85.67, QED 0.57
Compound (SMILES): COc1cccc(N2C(=O)N(C)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: CHWCVBBTOICABI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 480.57, ALogP 4.67, HBA 5, HBD 0, PSA 76.88, QED 0.5
Compound (SMILES): COc1cccc(N2C(=O)N(C3CC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: CAZCJZCOLBDGIT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 506.61, ALogP 5.2, HBA 5, HBD 0, PSA 76.88, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CNC(=O)c2cccc(CO)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: SOSISBZFJRTYCA-BHVANESWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 722.84, ALogP 6.56, HBA 8, HBD 4, PSA 142.79, QED 0.08
Compound (SMILES): COc1cccc(N2C(=O)N(CC3CC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: BOHYBOFUZLPPMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 520.63, ALogP 5.45, HBA 5, HBD 0, PSA 76.88, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CO)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: VSEHBVQBRHSHRV-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 589.69, ALogP 5.63, HBA 7, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): COc1cccc(N2C(=O)N(C3CCCCC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: YFVVMTOTCLZMMV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.69, ALogP 6.37, HBA 5, HBD 0, PSA 76.88, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2ccc(CO)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: UWKNKXZVKRNTJM-DHUJRADRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 665.79, ALogP 7.45, HBA 7, HBD 3, PSA 113.69, QED 0.1
Compound (SMILES): COc1cccc(N2C(=O)N(CC3CCCCC3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: XRAIEMIUXLRUHU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 562.71, ALogP 6.62, HBA 5, HBD 0, PSA 76.88, QED 0.3
Compound (SMILES): COc1cccc(N2C(=O)N(c3ccccc3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: XGGSCKJYWMBQGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.64, ALogP 6.24, HBA 5, HBD 0, PSA 76.88, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CNC(=O)c2ccc(O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: SRFCYPPPLXTILT-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 708.82, ALogP 6.78, HBA 8, HBD 4, PSA 142.79, QED 0.08
Compound (SMILES): N#Cc1cccc(-c2ccc(CN3CCC4(CC3)C(=O)NC(=O)N4c3ccccc3)cc2)c1
InChIKey: CPHIGNAWKKTAEQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.51, ALogP 4.32, HBA 4, HBD 1, PSA 76.44, QED 0.62
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(O)CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: ZMOVOCKFIGSIMU-VOTNUIJPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 657.81, ALogP 7.19, HBA 7, HBD 3, PSA 113.69, QED 0.11
Compound (SMILES): Cc1cccc(N2C(=O)N(c3ccccc3)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1
InChIKey: QOVCDFOWXVVCGQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 526.64, ALogP 6.54, HBA 4, HBD 0, PSA 67.65, QED 0.28
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCCNC2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: HMEFQJQZERBEQA-OBOZPERJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 642.8, ALogP 6.64, HBA 7, HBD 3, PSA 105.49, QED 0.12
Compound (SMILES): N#Cc1cc(Cl)cc(-c2ccc(CN3CCC4(CC3)C(=O)NC(=O)N4c3ccccc3)cc2)c1
InChIKey: WTLYLECSPNWKCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.96, ALogP 4.97, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCCN(C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: LFZYTTDKSSWXMR-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 722.89, ALogP 7.9, HBA 8, HBD 2, PSA 105.93, QED 0.09
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNc2ccccn2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: CZEUGVSJKYVCFU-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 608.74, ALogP 8.03, HBA 7, HBD 2, PSA 89.28, QED 0.12
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: XXJDYPCYPZFJJK-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 680.81, ALogP 7.3, HBA 8, HBD 3, PSA 128.71, QED 0.07
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(CN)CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: ACXJRGZNKVVUCQ-MIBGPUDPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 670.85, ALogP 7.41, HBA 7, HBD 3, PSA 119.48, QED 0.1
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2ccccc2C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: QOINYWRCTGUCHJ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 679.77, ALogP 7.65, HBA 7, HBD 3, PSA 130.76, QED 0.09
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C(C)CC(C)C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: CNKPKUMRIWFFOS-DANPJADQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 673.81, ALogP 7.39, HBA 7, HBD 3, PSA 130.76, QED 0.09
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CCC(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: TUTVRPDXKRGOHP-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 631.73, ALogP 6.51, HBA 7, HBD 3, PSA 130.76, QED 0.11
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CCc2ccc(SC(C)(C)C(=O)O)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: MISLFDJRGMVTAN-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 781.98, ALogP 9.23, HBA 8, HBD 3, PSA 130.76, QED 0.05
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CC(C)C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: OXDSJRMUIRYBEI-VXPBITRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 645.76, ALogP 6.75, HBA 7, HBD 3, PSA 130.76, QED 0.1
Compound (SMILES): COc1ccc(C(=O)NC[C@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: BMWKENYOTPLPCI-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 665.79, ALogP 7.96, HBA 7, HBD 2, PSA 102.69, QED 0.11
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GDULZXLSGWGOOL-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 599.73, ALogP 7.05, HBA 6, HBD 2, PSA 93.46, QED 0.13
Compound (SMILES): CCCCCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: SGPBBWOTRFBBTE-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 643.83, ALogP 8.61, HBA 6, HBD 2, PSA 93.46, QED 0.07
Compound (SMILES): CCCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: XGMYWIWNAMDEJW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 601.75, ALogP 7.44, HBA 6, HBD 2, PSA 93.46, QED 0.12
Compound (SMILES): CC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: WCJXONGEWJNZQV-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 573.69, ALogP 6.66, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIKey: NSAUOOQLSGAVDH-YYZIUVEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 645.79, ALogP 5.51, HBA 9, HBD 2, PSA 96.87, QED 0.14
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RBIUIGNTQJKKIX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.3, ALogP 4.79, HBA 5, HBD 3, PSA 89.85, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
InChIKey: SRRWXMSVQYQCRX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.39, ALogP 3.76, HBA 5, HBD 3, PSA 89.85, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2
InChIKey: AYPFLXLPOWWLSY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.46, ALogP 2.66, HBA 6, HBD 2, PSA 90.29, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)OC)CCC2
InChIKey: OOXSSXPKHGFWIG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.44, ALogP 2.19, HBA 7, HBD 2, PSA 107.36, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(=O)OC)CCC2
InChIKey: CQONVFYJFFOPQX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.47, ALogP 2.58, HBA 7, HBD 2, PSA 107.36, QED 0.75
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2
InChIKey: KOZVNMWDJGMEPW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.5, ALogP 2.97, HBA 7, HBD 2, PSA 107.36, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2
InChIKey: RJXJBPIINHJDPV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.46, ALogP 1.76, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): Cc1cc(SCC(O)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: WPKVBEPEJQTIOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.42, ALogP 4.01, HBA 5, HBD 2, PSA 75.99, QED 0.6
Compound (SMILES): COC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: YOLOTULADPNFSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.44, ALogP 4.66, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZQTZPLBOYPGOAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 5.44, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): CCCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: FNYUGOLRFARJMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.53, ALogP 5.83, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): C=CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: LCONSBRXPFJCFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.48, ALogP 5.22, HBA 5, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): COCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): COCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: ZIZSHSPAAJIYOD-XKZIYDEJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 kinase expressed in insect cell by HTRF detection method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.5, ALogP 4.83, HBA 4, HBD 3, PSA 100.65, QED 0.45
Compound (SMILES): COCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCC(=O)O)ccc1OCC(=O)O
InChIKey: ZSZUYRXDNLQVAN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.45, ALogP 4.12, HBA 6, HBD 2, PSA 102.29, QED 0.44