lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: VCFNNCKDEFBCPC-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 527.05, ALogP 3.34, HBA 6, HBD 2, PSA 100.51, QED 0.53
Compound (SMILES): O=C(N[C@H]1CN(C(=O)C2CC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: CKNBLYXXVHZIRU-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511, ALogP 2.7, HBA 6, HBD 2, PSA 100.51, QED 0.53
Compound (SMILES): CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: XJXHPSGVFNTZKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.41, ALogP 3.33, HBA 7, HBD 2, PSA 118.39, QED 0.82
Compound (SMILES): N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: ZFJDYFSKQKNZJC-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.55, ALogP 4.16, HBA 2, HBD 4, PSA 98, QED 0.18
Compound (SMILES): O=C(N[C@H]1CN(C(=O)c2ccccc2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QLCVELJTGQAZMR-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 547.04, ALogP 3.61, HBA 6, HBD 2, PSA 100.51, QED 0.39
Compound (SMILES): COCC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: PMKCTWDKULWRGU-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 514.99, ALogP 1.94, HBA 7, HBD 2, PSA 109.74, QED 0.5
Compound (SMILES): COC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: JRRBJEGZXRWZMH-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 500.96, ALogP 2.53, HBA 7, HBD 2, PSA 109.74, QED 0.56
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: KOARMKUGIALYHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.54, ALogP 3.03, HBA 9, HBD 2, PSA 130.86, QED 0.62
Compound (SMILES): COCCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: SHUQXXJLLMCBOT-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 545.02, ALogP 2.55, HBA 8, HBD 2, PSA 118.97, QED 0.42
Compound (SMILES): CS(=O)(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: RIWVVRAWKVPOCH-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 521.02, ALogP 1.72, HBA 7, HBD 2, PSA 117.58, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: YPEJQZNLCKSDCY-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 535.05, ALogP 2.11, HBA 7, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: GXZMYBZGCHNMIO-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 549.07, ALogP 2.5, HBA 7, HBD 2, PSA 117.58, QED 0.47
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: LPVWEZFFSBFJHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.57, ALogP 3.42, HBA 9, HBD 2, PSA 130.86, QED 0.58
Compound (SMILES): O=C(N[C@H]1CN(C(=O)N2CCCC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: GMHVYIPEQITJMR-VQTJNVASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.05, ALogP 2.98, HBA 6, HBD 2, PSA 103.75, QED 0.52
Compound (SMILES): CNC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: WDGSIXLLWZZNKD-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 499.98, ALogP 2.1, HBA 6, HBD 3, PSA 112.54, QED 0.5
Compound (SMILES): N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: LCVSJYRGWDKTNK-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 441.58, ALogP 4.55, HBA 2, HBD 4, PSA 98, QED 0.17
Compound (SMILES): CN(C)C(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIKey: FXDVAQXZLKXSAC-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 514.01, ALogP 2.45, HBA 6, HBD 2, PSA 103.75, QED 0.55
Compound (SMILES): N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: OSZKMUKSWPOACY-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.61, ALogP 4.94, HBA 2, HBD 4, PSA 98, QED 0.15
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(OCCCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: SOBKATSTJDMORB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.6, ALogP 3.82, HBA 9, HBD 2, PSA 130.86, QED 0.53
Compound (SMILES): CCC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: CNAHGVBTDVLLSD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.5, ALogP 6.01, HBA 3, HBD 2, PSA 45.15, QED 0.51
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: WSYDFYSRHSUITP-IADYIPOJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 588.24, ALogP 7.59, HBA 2, HBD 4, PSA 98, QED 0.14
Compound (SMILES): CC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: AEYUJQIHDRFOMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.47, ALogP 5.62, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: HTEROJLCYBPLAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.41, ALogP 2.89, HBA 7, HBD 3, PSA 138.26, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(Br)cc1NC(=O)N2
InChIKey: OSMCRLQGQIMMLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.25, ALogP 3.7, HBA 6, HBD 2, PSA 109.16, QED 0.68
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: NIZOJDGLQSFHGZ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.76, ALogP 6.51, HBA 2, HBD 4, PSA 98, QED 0.18
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccccc1NC(=O)N2
InChIKey: JZQWEVLBRLDKGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.36, ALogP 2.93, HBA 6, HBD 2, PSA 109.16, QED 0.76
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(C/C=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: PPWNEDOFJSFQAR-JXMROGBWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 553.8, ALogP 7.02, HBA 2, HBD 4, PSA 98, QED 0.15
Compound (SMILES): NCc1cccc(CN(Cc2ccc3ccccc3c2)C(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: PNANAACSOMWZPA-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.61, ALogP 6.33, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: ZRKJUJRFOPPPMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.38, ALogP 3.24, HBA 6, HBD 2, PSA 109.16, QED 0.75
Compound (SMILES): NCc1cccc(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: CBGMYMPDXRUKPX-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.55, ALogP 5.18, HBA 2, HBD 2, PSA 62.12, QED 0.4
Compound (SMILES): NCc1ccc(CN(Cc2ccc3ccccc3c2)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: LBRUFMGBRCJUOL-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.61, ALogP 6.33, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(CCO)cc1NC(=O)N2
InChIKey: OEZQPKACFXHSCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 383.41, ALogP 2.47, HBA 7, HBD 3, PSA 129.39, QED 0.73
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(CCCO)cc1NC(=O)N2
InChIKey: GGBVRMPSCZAYOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.44, ALogP 2.86, HBA 7, HBD 3, PSA 129.39, QED 0.73
Compound (SMILES): NCc1ccc(CN(C/C=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: ANPURGCLFHDOSR-JXMROGBWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.59, ALogP 5.69, HBA 2, HBD 2, PSA 62.12, QED 0.33
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(OCCO)cc1NC(=O)N2
InChIKey: QXPIFEXZWFMPLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.41, ALogP 2.3, HBA 8, HBD 3, PSA 138.62, QED 0.71
Compound (SMILES): N[C@@H]1CCCC[C@H]1N(C/C=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CTWATJKCCUTZQI-OAOUBSARSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.58, ALogP 5.3, HBA 2, HBD 2, PSA 62.12, QED 0.52
Compound (SMILES): CC1CC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C(C)C2)CCC1N
InChIKey: XUJDLIZJTLPXCX-VAMRJTSQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 574.25, ALogP 8.56, HBA 2, HBD 2, PSA 62.12, QED 0.26
Compound (SMILES): CC1CC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C(C)C2)CCC1N
InChIKey: IKLPEMFMSKFWMF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.77, ALogP 7.48, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): NCCCN1CCN(CCCN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: JVESEOWTESJOMA-NFFVHWSESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 536.16, ALogP 4.96, HBA 4, HBD 2, PSA 68.6, QED 0.31
Compound (SMILES): NCCCN1CCN(CCCN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: OXRIVEVBBIWWPP-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 475.68, ALogP 3.88, HBA 4, HBD 2, PSA 68.6, QED 0.39
Compound (SMILES): Cc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cccc2n1
InChIKey: DHLZHFIJSYWCJK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 428.5, ALogP 5.93, HBA 3, HBD 2, PSA 45.15, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)N[C@H]2CC[C@H](N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: DDUMCIJNSSKECV-PCYFZWJMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)N[C@H]2CC[C@H](N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)C1
InChIKey: WXQHDORJTMLOBE-UMAAXOCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): N[C@H]1CC[C@H](N(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: IQAHMMYQTATAQI-JBQZESRLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.03, ALogP 5.87, HBA 2, HBD 2, PSA 62.12, QED 0.45
Compound (SMILES): CC1(CC(O)(CNc2cccc3ncccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: IDXIGNMGABVLIG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 414.47, ALogP 5.62, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: NBHBJMAKRVXUPR-HZCBDIJESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.54, ALogP 4.79, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): NCC1CCC(CN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: FNSWPCQCHDBPLU-ONUIUJJFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.08, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCC1CCC(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: JYJMXNAOFVREBW-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.6, ALogP 5.28, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)CC1
InChIKey: OBJKZHLLDXOKJG-JZVRUGAESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)C1
InChIKey: HGTDWWCHSJRKSY-XHPQRKPJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 590.21, ALogP 6.48, HBA 3, HBD 4, PSA 103.25, QED 0.22
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: FTBHEKWEEVJBJJ-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.5, ALogP 2.42, HBA 9, HBD 2, PSA 130.86, QED 0.5
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)C1
InChIKey: MZAFRLYMPQCVGG-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)C2)C1
InChIKey: SITGVIABEDNZGQ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 635.85, ALogP 6.7, HBA 4, HBD 5, PSA 123.48, QED 0.13
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: XNQBWMLCKVAVBB-ARJAWSKDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.53, ALogP 2.81, HBA 9, HBD 2, PSA 130.86, QED 0.47
Compound (SMILES): NC1CCCC(N(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: NSMZJUKYUMIAJD-JWGURIENSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.03, ALogP 5.87, HBA 2, HBD 2, PSA 62.12, QED 0.45
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCCCN3CCCOC3)cc1NC(=O)N2
InChIKey: NCEPXORBHCMVOO-PLNGDYQASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.55, ALogP 3.55, HBA 9, HBD 2, PSA 130.86, QED 0.44
Compound (SMILES): NC1CCCC(N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: PWHUNEYTGAIZLZ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 389.54, ALogP 4.79, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WMWTYOKRWGGJOA-CENSZEJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.58, ALogP 4.43, HBA 6, HBD 1, PSA 80.67, QED 0.58
Compound (SMILES): N#Cc1ncc2nc1OC/C=C\COc1ccc(Cl)cc1NC(=O)N2
InChIKey: CLMKDPCLPSLNFI-UPHRSURJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.76, ALogP 2.97, HBA 6, HBD 2, PSA 109.16, QED 0.7
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: MKLBSIAJUHOPRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.51, ALogP 2.64, HBA 9, HBD 2, PSA 130.86, QED 0.64
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2
InChIKey: XZLVYPCOURNFHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.54, ALogP 3.03, HBA 9, HBD 2, PSA 130.86, QED 0.6
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1ccc(OCCCCCN3CCCOC3)cc1NC(=O)N2
InChIKey: WUVGKLMPMUATOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.57, ALogP 3.77, HBA 9, HBD 2, PSA 130.86, QED 0.55
Compound (SMILES): NCC1CCCC(CN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: VCADRGFZMDROFP-ONUIUJJFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.08, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCC1CCCC(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: MVOCLUVYCDHXAF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.6, ALogP 5.28, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): COC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)C2CCC1N2
InChIKey: AQLXYFDUEYMEOO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 274.28, ALogP 1.66, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): COC(=O)C1=C(c2ccc(C)c(F)c2)C2CCC1C2
InChIKey: DYSBNPIZJYMHRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 260.31, ALogP 3.49, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2cc(C)c(C)cc2C)C2CCC1C2
InChIKey: YIHHXEULFIHNGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in COS1 cells
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 270.37, ALogP 3.97, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1c(Br)cc(C/C(=N\O)C(=O)NCCCC(=O)N(C)CCCCN(C)CCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br
InChIKey: AHBVYNLXMXUPAX-QUJZYQTNSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Displacement of [3H]SAM from Icmt relative to SAH
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 956.37, ALogP 5.77, HBA 10, HBD 4, PSA 165.39, QED 0.05
Compound (SMILES): O=Cc1ccc(Cl)cc1
InChIKey: AVPYQKSLYISFPO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 140.57, ALogP 2.15, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): CC1=C[C@@H](O)[C@@H]([C@@H](C)CC[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1
InChIKey: JTUWBMRONSWGPE-WWUUMWGSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs by cell based luciferase assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.49, ALogP 4.71, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CC1=C[C@@H](O)[C@@H]([C@H](C)CC[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1
InChIKey: JTUWBMRONSWGPE-BVMALAMASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs by cell based luciferase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 306.49, ALogP 4.71, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CC1=C[C@H](O)[C@@H]([C@@H](C)CC[C@@H]2[C@@H](C)[C@@]3(C)CC[C@]2(C)O3)CC1
InChIKey: JTUWBMRONSWGPE-DJQWEKKZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs by cell based luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.49, ALogP 4.71, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): NC(=O)c1cccc(Oc2ccc(CCNCc3ccccc3)cc2)n1
InChIKey: JKDWSAGAQLISRL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccnc(Oc2ccc(CCNCc3ccccc3)cc2)c1
InChIKey: NUSBHKDYEXEWSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1cccnc1Oc1ccc(CCNCc2ccccc2)cc1
InChIKey: GVUCSVIJHDIURV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): N#Cc1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: LGMZXAZJPCBJEF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 1076.86 nM (pChEMBL 5.96999979019165)
Descriptors: MW 329.4, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.66
Compound (SMILES): NCc1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: LYBVJRGNHGNDMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.44, ALogP 3.66, HBA 4, HBD 2, PSA 60.17, QED 0.62
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: MEZNEFBHBAMFKU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 3.9, HBA 4, HBD 2, PSA 71.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: IHBJOGHZHLNOBK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.47, ALogP 2.85, HBA 5, HBD 2, PSA 94.31, QED 0.58
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: ZTROKUVCIXKYCV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 1147.5 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.43, ALogP 3.49, HBA 4, HBD 3, PSA 84.02, QED 0.33
Compound (SMILES): CNC(=N)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: VVCARAZTUNHWPO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.46, ALogP 3.75, HBA 4, HBD 3, PSA 70.03, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: PYVSBJWAXXPDJO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.45, ALogP 3.57, HBA 4, HBD 2, PSA 63.25, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: NEFLZELJPCFSHM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 2808.74 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.47, ALogP 3.96, HBA 4, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: ATDZZSMIODIYKR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.5, ALogP 4.34, HBA 4, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): O=C(c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1)N1CCCCC1
InChIKey: ZCMKIWCTOBBNBE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.54, ALogP 4.83, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCCc3ccccc3)cc2)nc1
InChIKey: DGWBMEUDKKFNMO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 16.56 nM (pChEMBL 7.78000020980835)
Descriptors: MW 361.45, ALogP 3.35, HBA 4, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCCCc3ccccc3)cc2)nc1
InChIKey: UYFWGELDZOXVCH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 18.47 nM (pChEMBL 7.730000019073486)
Descriptors: MW 375.47, ALogP 3.74, HBA 4, HBD 2, PSA 77.24, QED 0.53
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCCNCc3ccccc3)cc2)nc1
InChIKey: FZBJOVYOONJNIG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 22.26 nM (pChEMBL 7.650000095367432)
Descriptors: MW 361.45, ALogP 3.7, HBA 4, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCCNc3ccccc3)cc2)nc1
InChIKey: SRJCZIVRZNUHTA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.02, HBA 4, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(NCCCc3ccccc3)cc2)nc1
InChIKey: FKWWWOZRPGLWKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.02, HBA 4, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCc3ccccc3)cc2)nc1
InChIKey: LUBVSQAMVPXMBJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 333.39, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)cc1
InChIKey: FARQYUHOSNLRKV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 346.43, ALogP 3.91, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)cn1
InChIKey: RDWUBDSRHFANBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)Nc2cnc(C#N)cn2)c1
InChIKey: FDODXMQUKCHLNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 327.34, ALogP 2.79, HBA 6, HBD 2, PSA 109.16, QED 0.84
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: SDYFTYIMXDBJMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 enzyme by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.32, ALogP 1.96, HBA 6, HBD 3, PSA 129.03, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2
InChIKey: XFZIJYAWPYEUFH-XKZIYDEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 376.89, ALogP 4.98, HBA 3, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)N2CCC1CC2
InChIKey: YLLPMBLABONSAM-XKZIYDEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 360.43, ALogP 4.46, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): OC1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2
InChIKey: KXKPQIMDGXZTDO-XKZIYDEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 378.9, ALogP 4.77, HBA 3, HBD 1, PSA 28.4, QED 0.71
Compound (SMILES): CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: VAMSHILYPFTFGL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.96, ALogP 3.19, HBA 4, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CN(C)C(=O)C1(c2ccccc2)CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: AEYWLHHXTQKUSX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.51, ALogP 2.53, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C1COc2ccccc2N1CCN1CCC(C(=O)NCc2ccccc2)(c2ccccc2)CC1
InChIKey: HIJDWSULTFPAHX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 469.59, ALogP 3.76, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CN(CCc1ccccc1)C(=O)C1(c2ccccc2)CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: LDGQXFYTLVIEGL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 497.64, ALogP 4.15, HBA 4, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): CN(CCCc1ccccc1)C(=O)C1(c2ccccc2)CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: MVYOUQRUXDXDKH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 511.67, ALogP 4.54, HBA 4, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: GJWSKEJCDDTARV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.74, ALogP 4.67, HBA 6, HBD 1, PSA 91.42, QED 0.52
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N2CCC1CC2
InChIKey: QWFVCUFEQSHAGL-HMAPJEAMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 342.44, ALogP 4.33, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: AZZYTBNDKWLIQD-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 611.18, ALogP 5.32, HBA 6, HBD 1, PSA 91.42, QED 0.46
Compound (SMILES): OC1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N2CCC1CC2
InChIKey: QSSJQRUIQVSAQK-HMAPJEAMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 344.46, ALogP 4.12, HBA 3, HBD 1, PSA 28.4, QED 0.77
Compound (SMILES): Cc1ccc2cnc(-c3ccccc3)nc2n1
InChIKey: KWVJWWRUSUZAGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 221.26, ALogP 3, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): COc1ccccc1-c1ncc2ccc(C)nc2n1
InChIKey: GMHPBUAKLKPIHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.29, ALogP 3.01, HBA 4, HBD 0, PSA 47.9, QED 0.7
Compound (SMILES): COc1cccc(-c2ncc3ccc(C)nc3n2)c1
InChIKey: JMNJJTRFVJUJCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 251.29, ALogP 3.01, HBA 4, HBD 0, PSA 47.9, QED 0.7
Compound (SMILES): Cc1ccc2cnc(-c3cccc(C#N)c3)nc2n1
InChIKey: FSDZUZNDGIJUIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 246.27, ALogP 2.87, HBA 4, HBD 0, PSA 62.46, QED 0.66
Compound (SMILES): Cc1ccc2cnc(-c3cccc(S(C)(=O)=O)c3)nc2n1
InChIKey: WDWJSGSTCCAOLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.36, ALogP 2.4, HBA 5, HBD 0, PSA 72.81, QED 0.73
Compound (SMILES): Cc1ccc2cnc(-c3cccc(CN)c3)nc2n1
InChIKey: RRNRTUZTSCSSHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.31, ALogP 2.46, HBA 4, HBD 1, PSA 64.69, QED 0.76
Compound (SMILES): Cc1cccc(-c2ncc3ccc(C)nc3n2)c1
InChIKey: AHSIQPYQWYRYSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 235.29, ALogP 3.31, HBA 3, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): Cc1ccc2cnc(-c3cccc(Br)c3)nc2n1
InChIKey: QTHPZWOJWWROSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 300.16, ALogP 3.76, HBA 3, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-c2ncc3ccc(C)nc3n2)cc1
InChIKey: XEWKSKQYKXUIHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.3, ALogP 2.79, HBA 5, HBD 0, PSA 64.97, QED 0.67
Compound (SMILES): O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: OPEGMUOHWDCNGL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 645.2, ALogP 5.72, HBA 6, HBD 1, PSA 91.42, QED 0.32
Compound (SMILES): Cc1ccc2cnc(-c3ccc(Br)cc3)nc2n1
InChIKey: ZVMZIFZBDKTMQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.16, ALogP 3.76, HBA 3, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): Cc1ccc2cnc(-c3ccc(C#N)cc3)nc2n1
InChIKey: NTNUGRSOASXIMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.27, ALogP 2.87, HBA 4, HBD 0, PSA 62.46, QED 0.66