lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Oc2c(C#N)cncc2/C=C/c2ccccc2)ccc2[nH]ccc12
InChIKey: FNZNXXYVWMRNAP-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.41, ALogP 5.71, HBA 3, HBD 1, PSA 61.7, QED 0.51
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIKey: XEOSDWIUBUJPES-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIKey: RUWDCXXLJIBDAO-GASCZTMLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.45, ALogP 3.28, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIKey: FKYPUBARQZUEOV-RHNCMZPLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.49, ALogP 4.27, HBA 5, HBD 2, PSA 70.15, QED 0.71
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](CNC(=O)c3cc(F)cc(F)c3)CC2)n1
InChIKey: XFFQLUJBNRFDLQ-UJKQEGAGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.48, ALogP 3.53, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): CNc1nc(N[C@H]2CC[C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ncc1C
InChIKey: KBZTXXRRZJSUBS-XFHMXUHZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.46, ALogP 5.27, HBA 5, HBD 3, PSA 78.94, QED 0.48
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C(N)=O)nc1C
InChIKey: KMLRLORZOCMNDO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.48, ALogP 2.1, HBA 8, HBD 1, PSA 112.05, QED 0.62
Compound (SMILES): CC[C@@H](COC)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: YTAPRWQKBIKNCJ-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 369.47, ALogP 3.59, HBA 7, HBD 1, PSA 74.09, QED 0.69
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Nc1ccc2[nH]ccc2c1
InChIKey: GLBDOEWDGNREFF-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.4, ALogP 5.35, HBA 3, HBD 2, PSA 64.5, QED 0.53
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Nc1cccc2c1CC=N2
InChIKey: DNYURFSSJKXPTF-MDZDMXLPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.4, ALogP 5.13, HBA 4, HBD 1, PSA 61.07, QED 0.72
Compound (SMILES): CN(c1ccc2[nH]ccc2c1)c1c(C#N)cncc1/C=C/c1ccccc1
InChIKey: IXCRWOJIHRXWSN-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.43, ALogP 5.37, HBA 3, HBD 1, PSA 55.71, QED 0.54
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2CCc2ccccc2)ccc2[nH]ccc12
InChIKey: SBTUVVZTMJEJMZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.44, ALogP 5.27, HBA 3, HBD 2, PSA 64.5, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIKey: PEDXJGLVPJEZIK-QPJJXVBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 463.59, ALogP 6.13, HBA 5, HBD 2, PSA 76.97, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C\c2ccccc2)ccc2[nH]ccc12
InChIKey: JSBPEIYUYLNLLN-FPLPWBNLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.43, ALogP 5.66, HBA 3, HBD 2, PSA 64.5, QED 0.5
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIKey: IWKUJGHAXCSSRL-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.47, ALogP 3.9, HBA 6, HBD 2, PSA 79.38, QED 0.71
Compound (SMILES): CCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: YEQMKIXYEYPAAX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 369.47, ALogP 3.22, HBA 7, HBD 0, PSA 65.3, QED 0.64
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: BFQDIJBCDAWTPG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.5, ALogP 2.85, HBA 8, HBD 0, PSA 74.53, QED 0.55
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3nc(C)cc(N(C)C)n3)CC2)c1
InChIKey: GUYUEXAJPOSFAC-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 383.5, ALogP 3.01, HBA 6, HBD 2, PSA 79.38, QED 0.8
Compound (SMILES): CCc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIKey: GPMRETZXKYSKTH-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.48, ALogP 3.54, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)nn2-c1c(C)cc(C)cc1C
InChIKey: GTRLIIKGGYKIAK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.53, ALogP 4.98, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): CCCN(CCO)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: FWCKJOIOUMRSPM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.47, ALogP 2.96, HBA 7, HBD 1, PSA 76.3, QED 0.69
Compound (SMILES): CCCN(CC(=O)N(C)C)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: DVVGUYHFRZYNFY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.52, ALogP 3.05, HBA 7, HBD 0, PSA 76.38, QED 0.6
Compound (SMILES): CC[C@H](COC)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: YTAPRWQKBIKNCJ-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.47, ALogP 3.59, HBA 7, HBD 1, PSA 74.09, QED 0.69
Compound (SMILES): CCC[C@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: USBHEELMYYNIQI-OAHLLOKOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 369.47, ALogP 3.32, HBA 7, HBD 2, PSA 85.09, QED 0.66
Compound (SMILES): N#Cc1cncc(/C=C/c2ccccc2)c1Nc1ccc2cc[nH]c2c1
InChIKey: DDIZHXIEUONSME-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.4, ALogP 5.35, HBA 3, HBD 2, PSA 64.5, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/C2CCCCC2)ccc2[nH]ccc12
InChIKey: TZLVNGQSHBVJDQ-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.47, ALogP 6.08, HBA 3, HBD 2, PSA 64.5, QED 0.6
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIKey: ZHTHPOGVZDEGHR-UJKQEGAGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.39, ALogP 4.56, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIKey: OOUPDYBXVFKJRL-UJKQEGAGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.49, ALogP 5.29, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: DXVNLEPWBPMCOF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human CRF1 receptor expressed in CHO cells
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.5, ALogP 3.61, HBA 7, HBD 0, PSA 65.3, QED 0.59
Compound (SMILES): CCCNCc1nnc(Nc2nc(C)nc3c2c(C)nn3-c2ccc(OC)cc2C)o1
InChIKey: RDQVUXUNGQMXTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 3.38, HBA 10, HBD 2, PSA 115.81, QED 0.41
Compound (SMILES): CCC[C@@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: USBHEELMYYNIQI-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 369.47, ALogP 3.32, HBA 7, HBD 2, PSA 85.09, QED 0.66
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N
InChIKey: KGTNZXADCSQBFL-DRQUAOQDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.44, ALogP 4.81, HBA 5, HBD 3, PSA 92.93, QED 0.54
Compound (SMILES): CC[C@@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: OMIQXPDSCUGRDP-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.44, ALogP 2.93, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): Cn1ccc2cc(Nc3c(C#N)cncc3/C=C/c3ccccc3)ccc21
InChIKey: TWSGSMGLEVFTEX-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.43, ALogP 5.36, HBA 4, HBD 1, PSA 53.64, QED 0.54
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIKey: AFFQHADHKVBBKI-GASCZTMLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.45, ALogP 3.28, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: HZPGVFKYDDQWIZ-GASCZTMLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.36, ALogP 4.31, HBA 5, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): CCCNCc1noc(Nc2nc(C)nc3c2c(C)nn3-c2ccc(OC)cc2C)n1
InChIKey: VQPUHZBJUXUIBS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.49, ALogP 3.38, HBA 10, HBD 2, PSA 115.81, QED 0.41
Compound (SMILES): Cc1cc2cc(Nc3c(C#N)cncc3/C=C/c3ccccc3)ccc2[nH]1
InChIKey: CLGKERUQODCNJI-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.43, ALogP 5.66, HBA 3, HBD 2, PSA 64.5, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
InChIKey: DQGXZJOMYLWAKM-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.45, ALogP 5.67, HBA 4, HBD 2, PSA 73.73, QED 0.47
Compound (SMILES): CCCNCc1nc(Nc2nc(C)nc3c2c(C)nn3-c2ccc(OC)cc2C)no1
InChIKey: ZBYBLHMTZKBDHN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 422.49, ALogP 3.38, HBA 10, HBD 2, PSA 115.81, QED 0.41
Compound (SMILES): CC[C@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: OMIQXPDSCUGRDP-CQSZACIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.44, ALogP 2.93, HBA 7, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): Cc1cc2c(C)c(Nc3c(C#N)cncc3/C=C/c3ccccc3)ccc2[nH]1
InChIKey: JBXKODTZBBUAQG-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.45, ALogP 5.97, HBA 3, HBD 2, PSA 64.5, QED 0.47
Compound (SMILES): COc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
InChIKey: JHSOAROIYKSHKX-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.45, ALogP 5.67, HBA 4, HBD 2, PSA 73.73, QED 0.47
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KDUIBMLGMZJDAG-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by channel flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 375.43, ALogP 2.72, HBA 3, HBD 1, PSA 73.48, QED 0.57
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIKey: YHSRTUXPXLVIAG-CALCHBBNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.46, ALogP 5.04, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)c1
InChIKey: AIMNRLCNWYRUPJ-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): Cc1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc(N(C)C)c1C
InChIKey: HVRQYIICIVLLPU-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.48, ALogP 3.59, HBA 5, HBD 2, PSA 70.15, QED 0.8
Compound (SMILES): CN(C)c1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)n1
InChIKey: OITPKJMPACUWKM-GASCZTMLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.49, ALogP 3.04, HBA 6, HBD 2, PSA 73.39, QED 0.75
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)nc1N(C)C
InChIKey: KFBSUPPLKUGREQ-UJKQEGAGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.39, ALogP 4.56, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1OC
InChIKey: HYOOIXPPYXUKSR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 399.5, ALogP 3.31, HBA 8, HBD 0, PSA 74.53, QED 0.55
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C#N)cc1C
InChIKey: MZNVBHCNVQCRMG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 378.48, ALogP 3.48, HBA 7, HBD 0, PSA 79.86, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)cc(C)c2[nH]ccc12
InChIKey: POAUSQBRASMNQO-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 364.45, ALogP 5.97, HBA 3, HBD 2, PSA 64.5, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: SWZXKBUPFISEFY-ZZXKWVIFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.45, ALogP 5.67, HBA 4, HBD 2, PSA 73.73, QED 0.47
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccnc12
InChIKey: VBVWWMHZQQUOKJ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by channel flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: BLAJJXCTANZRDH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.47, ALogP 4.35, HBA 6, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: YAHQEFRFUBPDAT-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3nc(C)cc(N(C)C)n3)CC2)c1
InChIKey: YVHVGXNKIZGXEJ-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C#N)cc1C#N
InChIKey: SAPYMAGZLJWDRG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.46, ALogP 3.04, HBA 8, HBD 0, PSA 103.65, QED 0.61
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C(N)=O)cc1C
InChIKey: UQYJVIVWKJSVEQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 396.5, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): CCCNCc1nccn1Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: OHIYLHCMVNOIHY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.52, ALogP 3.32, HBA 9, HBD 2, PSA 94.71, QED 0.42
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2)ccc2c1ccn2C
InChIKey: OLHUPCIDRDIHRN-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.45, ALogP 5.67, HBA 4, HBD 1, PSA 53.64, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: TUKOILYAIRACKC-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccncc12
InChIKey: ZWGZFELFBFJIHY-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by channel flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCCC(CCC)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIKey: QSFYVNSFCQXVTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.52, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DSIZXWXUMBOCLV-OTYNPTLCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.96, ALogP 2.14, HBA 7, HBD 3, PSA 91.62, QED 0.6
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4nccs4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ALSQUTLPOIELFL-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.94, ALogP 3.31, HBA 8, HBD 3, PSA 101.27, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XEEROTCYZVZEEI-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.88, ALogP 2.46, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: SMYUUGPPHGGHTK-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.46, ALogP 2.11, HBA 6, HBD 3, PSA 88.38, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: HUUIJUQVHFPDNW-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.43, ALogP 1.8, HBA 6, HBD 3, PSA 88.38, QED 0.71
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC(=S)N(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZEWWRYWRLJNZMV-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 467.97, ALogP 2.28, HBA 7, HBD 3, PSA 91.62, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)C[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: PXKSVTZRXLFMBJ-ISUXGXDNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 3.49, HBA 5, HBD 2, PSA 68.15, QED 0.79
Compound (SMILES): COc1ccc(Sc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YBYASAOVMRDJJK-OKLPXFMBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.89, ALogP 2.63, HBA 7, HBD 3, PSA 88.38, QED 0.7
Compound (SMILES): O=C(CCC(=O)NO)NO
InChIKey: CPNWYUNUUZVJEZ-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZX7
Assay: Inhibition of mouse recombinant serine racemase expressed in Escherichia coli MC1061 assessed as formation of D-serine after 30 mins by HPLC analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 148.12, ALogP -1.22, HBA 4, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): N[C@@H](C(=O)O)[C@H](O)C(=O)O
InChIKey: YYLQUHNPNCGKJQ-NCGGTJAESA-N
Target: Serine racemase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZX7
Assay: Inhibition of mouse recombinant serine racemase transfected in bacterial expression system
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 149.1, ALogP -2.16, HBA 4, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@H](F)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JFVIJDSBSHXAJV-DQKSBWHRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.87, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)c2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JDGRCNIETMIZNO-CRSSMBPESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.86, ALogP 2.1, HBA 7, HBD 3, PSA 105.45, QED 0.61
Compound (SMILES): CCOc1ccc(-c2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: KQVVKGCCRNPRJA-WYGKVCCSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 360.41, ALogP 1.88, HBA 6, HBD 3, PSA 88.38, QED 0.75
Compound (SMILES): CCOc1ccc(Cc2cc([C@]3(C)OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: GLURLYOHPZNJHO-OTGIXZHXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.91, ALogP 2.63, HBA 6, HBD 3, PSA 88.38, QED 0.66
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: OJECUDIXZNSYFI-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.91, ALogP 2.85, HBA 6, HBD 3, PSA 88.38, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cc([C@H]3OC(OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
InChIKey: XEEROTCYZVZEEI-PPSGHYAZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 2.46, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YSQLKZLRLCWBQK-OKLPXFMBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.82, ALogP 1.76, HBA 6, HBD 4, PSA 99.38, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UTJMJMFVPBQKQV-VBRJGFDYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.93, ALogP 3.23, HBA 6, HBD 3, PSA 88.38, QED 0.62
Compound (SMILES): CCCC(CCC)Nc1nc(C)nc2c1cnn2-c1ccc(OC)cc1C
InChIKey: IPTQJKHMFLHOJE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP production
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.5, ALogP 4.82, HBA 6, HBD 1, PSA 64.86, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZHGKJUJOMWAJJC-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.9, ALogP 1.82, HBA 7, HBD 4, PSA 108.61, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QKEQDXYUUYYDDR-HKQFDGPLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 484.98, ALogP 4.03, HBA 6, HBD 3, PSA 88.38, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YZWOETIOLJSKIN-WYGKVCCSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.85, ALogP 1.8, HBA 6, HBD 4, PSA 99.38, QED 0.62
Compound (SMILES): CCOc1ccc(Oc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZZWKQTNFWCJGDA-WYGKVCCSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.85, ALogP 2.66, HBA 7, HBD 3, PSA 97.61, QED 0.67
Compound (SMILES): COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CHFZDLOZVXBPTO-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.88, ALogP 1.43, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): COCCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ISUUGWMDLMATOX-RPKDUVEISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.9, ALogP 2.08, HBA 7, HBD 3, PSA 97.61, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OCCN(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: AKPQPDAOEGXSIR-SFGZKKEESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 465.97, ALogP 2.39, HBA 7, HBD 3, PSA 91.62, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccoc4)c3c2)c1
InChIKey: COWURICQZWYHPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: KBQBHEGYJAOYON-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: XRSOWGONYCGLBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.45, ALogP 4.99, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: OCAMXWVPNXLVEM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.38, ALogP 3.91, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: JEBBAUQIOXUGTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.41, ALogP 4.08, HBA 6, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
InChIKey: BPBAVYLFZPTYRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 4.65, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccco4)cc23)c1
InChIKey: MRKRAAMSWBXHIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: CPGZGDUXBGTOQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.48, ALogP 5.05, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: GFOASKPCKCZBDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.45, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LNSNZJAJEBFPSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 278.31, ALogP 3.3, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: OAZQUTMJTTUDBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.45, ALogP 4.88, HBA 6, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: SFOUDLQYBQLSRX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.42, ALogP 4.58, HBA 6, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccco4)cc23)c1
InChIKey: ADLMPZBCDZREAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHKRWWVFAFGXJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4ccco4)cc23)c1
InChIKey: HEVDIYKMXIBEAW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.34, ALogP 4.64, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)C(=O)c1c[nH]c2ccccc12
InChIKey: RHKKRPHBYSHRHN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.33, ALogP 2.8, HBA 2, HBD 2, PSA 61.96, QED 0.67