lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Br)ccc1-c1nsc(-c2ccc(Br)cc2C)n1
InChIKey: YEYAPIZJYAINNX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.16, ALogP 6.01, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): Ic1ccccc1-c1nsc(-c2ccccc2I)n1
InChIKey: BAXVQHNHXLETGY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.11, ALogP 5.08, HBA 3, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): Cc1ccc(-c2nsc(-c3ccc(C)cc3Br)n2)c(Br)c1
InChIKey: NKZJHSMAGBLHFZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.16, ALogP 6.01, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): Clc1ccc(-c2nsc(-c3ccc(Cl)cc3Cl)n2)c(Cl)c1
InChIKey: HWDBTJYLKSCMBP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.09, ALogP 6.49, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nsc(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: VCXUCYVZJDYDCE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.31, ALogP 3.69, HBA 7, HBD 0, PSA 112.06, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2nsc(-c3ccc(C#N)cc3)n2)cc1
InChIKey: ZFJDJRHJRLISFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.34, ALogP 3.62, HBA 5, HBD 0, PSA 73.36, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nsc(-c3cccc(C#N)c3)n2)c1
InChIKey: PTUMPOUDDAJYAC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.34, ALogP 3.62, HBA 5, HBD 0, PSA 73.36, QED 0.72
Compound (SMILES): COc1cccc(-c2nsc(-c3cccc(OC)c3)n2)c1
InChIKey: CWXKIXQVOVUDST-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.37, ALogP 3.89, HBA 5, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Oc1ccc(-c2nsc(-c3ccc(O)cc3)n2)cc1
InChIKey: OOPPNNBRKLRYBI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): Nc1ccc(-c2nsc(-c3ccc(N)cc3)n2)cc1
InChIKey: PIGLWRHAJDGAKM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 268.35, ALogP 3.04, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: CYELGPJPKZLLJE-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 601.58, ALogP 3.99, HBA 8, HBD 0, PSA 126.02, QED 0.28
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: VQFOWZYKVVWMIH-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 641.65, ALogP 4.77, HBA 8, HBD 0, PSA 126.02, QED 0.27
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HCKSMTZJPHUILQ-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 641.65, ALogP 4.77, HBA 8, HBD 0, PSA 126.02, QED 0.27
Compound (SMILES): C[C@H](c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: WBDHGQKNHMJIJS-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 638.67, ALogP 5.09, HBA 8, HBD 0, PSA 121.84, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1
InChIKey: IDDXXAWEEOXTID-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 608.59, ALogP 4.64, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: VAFLACDLTUTBTG-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 625.04, ALogP 5.16, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: SZWUWMCPQCHJFN-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 625.04, ALogP 5.16, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HVQPVIBEPUHUPH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells by scintillation proximity assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: CTEITUDGLRIHMG-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells by scintillation proximity assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1
InChIKey: HLRSJAFCIHUSTE-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 608.59, ALogP 4.64, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: CEOMDOWGTNXPJQ-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 634.63, ALogP 5.03, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): NC(=O)COc1ccc(Nc2nncc3c(-c4ccc(O)cc4)cccc23)cc1
InChIKey: DWCYWAJPGFLAPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.41, ALogP 3.61, HBA 6, HBD 3, PSA 110.36, QED 0.47
Compound (SMILES): COc1ccc(Nc2nncc3c(-c4ccc(O)cc4)cccc23)cc1
InChIKey: QFVSHLKKHKJSJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 343.39, ALogP 4.75, HBA 5, HBD 2, PSA 67.27, QED 0.56
Compound (SMILES): Oc1ccc(-c2cccc3c(Nc4cccc(O)c4)nncc23)cc1
InChIKey: KJJJJGFCLQKYQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 329.36, ALogP 4.45, HBA 5, HBD 3, PSA 78.27, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nncc3c(-c4ccc(O)cc4)cccc23)cc1
InChIKey: CXJQWAGPWRGKHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.44, ALogP 3.39, HBA 6, HBD 3, PSA 118.2, QED 0.49
Compound (SMILES): NC(=O)Cc1ccc(Nc2nncc3c(-c4ccc(O)cc4)cccc23)cc1
InChIKey: UFSQKRZOPVHVKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.41, ALogP 3.77, HBA 5, HBD 3, PSA 101.13, QED 0.5
Compound (SMILES): CN(C)C(=O)Cc1ccc(-c2cccc3c(Nc4cccc(O)c4)nncc23)cc1
InChIKey: WAELXRGEOHDVCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.47, ALogP 4.38, HBA 5, HBD 2, PSA 78.35, QED 0.52
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)c(C)cc12
InChIKey: GRKZXIUNVAROBR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 336.48, ALogP 5.84, HBA 3, HBD 0, PSA 26.53, QED 0.58
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12
InChIKey: CKCCCTPOXSHAKA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 353.47, ALogP 4.23, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C)c(=O)c12
InChIKey: NFJHXOLDAZHWHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 373.88, ALogP 4.57, HBA 5, HBD 0, PSA 48.53, QED 0.66
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(C)cc3C)c(C)cc12
InChIKey: SEIYKFXOMGQXBH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 320.48, ALogP 6.14, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cc(C)c(C)cc3C)c(C)cc12
InChIKey: AMZRQRYADJTJOL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 334.51, ALogP 6.45, HBA 2, HBD 0, PSA 17.3, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nn3c(C)cc(C(CC)CC)c3cc2C)c(CC)c1
InChIKey: GHNNMYNCOJSMTB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 364.53, ALogP 6.48, HBA 3, HBD 0, PSA 26.53, QED 0.48
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cc4c(cc3C)OCO4)c(C)cc12
InChIKey: UBDBGSWWAIWABV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 350.46, ALogP 5.56, HBA 4, HBD 0, PSA 35.76, QED 0.62
Compound (SMILES): CCc1cc(OC)c(OC)cc1-c1nn2c(C)cc(C(CC)CC)c2cc1C
InChIKey: RICHLJSCLHQWML-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.53, ALogP 6.1, HBA 4, HBD 0, PSA 35.76, QED 0.5
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cnc(N(C)C)cc3C)c(C)cc12
InChIKey: LGWUMHUYVUKXAC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 350.51, ALogP 5.29, HBA 4, HBD 0, PSA 33.43, QED 0.63
Compound (SMILES): CCC(CC)c1nc(C)c2nc(-c3ccc(OC)cc3C)c(C)cn12
InChIKey: KQAKZZOVMJLFRH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.47, ALogP 5.23, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): CCC(CC)c1nc(C)n2nc(-c3ccc(OC)cc3C)c(C)cc12
InChIKey: CMUDFLWRNRSEFS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.47, ALogP 5.23, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)[nH]c(=O)c12
InChIKey: DDEPDGASNHZWBE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 339.44, ALogP 4.22, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)[nH]c(=O)c12
InChIKey: QINZFQFIEPBPIC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 359.86, ALogP 4.56, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC)c(=O)c12
InChIKey: VQBCXCUMKQQAFV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 367.49, ALogP 4.71, HBA 5, HBD 0, PSA 48.53, QED 0.63
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(CC)c(=O)c12
InChIKey: AWACGSLWQMLZLF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 387.91, ALogP 5.06, HBA 5, HBD 0, PSA 48.53, QED 0.59
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CCO)c(=O)c12
InChIKey: UECGDSNIIGNOQG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.49, ALogP 3.68, HBA 6, HBD 1, PSA 68.76, QED 0.68
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(CCO)c(=O)c12
InChIKey: RHSHNLWTFYKAAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 403.91, ALogP 4.03, HBA 6, HBD 1, PSA 68.76, QED 0.65
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C(C)C)c(=O)c12
InChIKey: PZLQAFGVFCLEKG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.52, ALogP 5.27, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C3CC3)c(=O)c12
InChIKey: YAMJKMARHFCZSX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 379.5, ALogP 5.03, HBA 5, HBD 0, PSA 48.53, QED 0.6
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C3CC3)c(=O)c12
InChIKey: GPJNGJZSILUNFL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 399.92, ALogP 5.37, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC(C)C)c(=O)c12
InChIKey: SNERWFASGXUKJS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.55, ALogP 5.35, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC3CC3)c(=O)c12
InChIKey: HOAKHAQHXHSRCN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 393.53, ALogP 5.1, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cnc(OC)cc3C)n(C)c(=O)c12
InChIKey: GVVMYSPGXZJIIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.45, ALogP 3.62, HBA 6, HBD 0, PSA 61.42, QED 0.7
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cnc(OC(F)F)cc3C)n(C)c(=O)c12
InChIKey: GWBAFTMETZIBIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 390.43, ALogP 4.22, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC)nc3C)n(C)c(=O)c12
InChIKey: UBEBBWADLAFLDN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 354.45, ALogP 3.62, HBA 6, HBD 0, PSA 61.42, QED 0.7
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(OC(F)F)nc3C)n(C)c(=O)c12
InChIKey: XZWXWDOJWLZHDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 390.43, ALogP 4.22, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12
InChIKey: ADUCQYPMTFLOKC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.44, ALogP 3.84, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): COc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(Cl)c1
InChIKey: MYVFDXLEEWIVRS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 345.83, ALogP 3.79, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C)c(=O)c12
InChIKey: HWMHPXAHTBQKGP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 359.86, ALogP 4.18, HBA 5, HBD 0, PSA 48.53, QED 0.7
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3ccc(N(C)C)nc3C)n(C)c(=O)c12
InChIKey: SRGCZPTXRKEEME-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 367.5, ALogP 3.68, HBA 6, HBD 0, PSA 55.43, QED 0.69
Compound (SMILES): Cc1nc(N(C)C)ccc1-c1nn2c(C)cc(C(C)C)c2c(=O)n1C
InChIKey: FVLYHRZYJHMGSH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 339.44, ALogP 2.9, HBA 6, HBD 0, PSA 55.43, QED 0.74
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3ccc(N(C)C)nc3C)n(C)c(=O)c12
InChIKey: DDQDNVAOXUMCPB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 353.47, ALogP 3.29, HBA 6, HBD 0, PSA 55.43, QED 0.72
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3c(C)cc(OC)cc3C)n(C)c(=O)c12
InChIKey: WKRWIBYOTKKOMJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.49, ALogP 4.54, HBA 5, HBD 0, PSA 48.53, QED 0.67
Compound (SMILES): COc1cc(C)c(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(C)c1
InChIKey: JRNCKWTUYHHHMD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 339.44, ALogP 3.76, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): CCC(C)c1cc(C)n2nc(-c3c(C)cc(OC)cc3C)n(C)c(=O)c12
InChIKey: XYYXFQJAJGJUFD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in CHO-K1 cells after 2 hrs by gamma counter
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 353.47, ALogP 4.15, HBA 5, HBD 0, PSA 48.53, QED 0.71
Compound (SMILES): CC(Oc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)O
InChIKey: SICNENCRWGUJCE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.74, HBA 6, HBD 2, PSA 106.34, QED 0.5
Compound (SMILES): Cn1c(OCC(C)(C)C(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: ONAIAPRXRRJXAV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 444.49, ALogP 4.38, HBA 6, HBD 2, PSA 106.34, QED 0.44
Compound (SMILES): Cn1c(CCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: UDGUIMYKGUQDSW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.44, ALogP 3.9, HBA 5, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): Cn1c(OCC(C)(C)C(N)=O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: XCGQTUKHPMKZBO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.51, ALogP 3.78, HBA 6, HBD 2, PSA 112.13, QED 0.45
Compound (SMILES): CN(C)C(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIKey: MYBDOSJUZDXRBC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.56, ALogP 4.38, HBA 6, HBD 1, PSA 89.35, QED 0.43
Compound (SMILES): CC(C)NC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIKey: HGVAUKDAUUZGRV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 485.59, ALogP 4.82, HBA 6, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): Cn1c(OCC(C)(C)C(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: NXYPJKCORHWAEW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 519.61, ALogP 5.93, HBA 6, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): CN(C)CCNC(=O)C(C)(C)COc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C
InChIKey: RVRRCQOMAPHLDL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 514.63, ALogP 3.97, HBA 7, HBD 2, PSA 101.38, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1cnc(OCC(C)(C)C(=O)O)nc1
InChIKey: SELUWFYTCBASRQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nn1
InChIKey: OPCHNJMLQJWNRU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1cnc(OCC(C)(C)C(=O)O)cn1
InChIKey: AMLSUIHWLDAVEK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)nc1
InChIKey: HOSPSDDNRFNNIV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.53, ALogP 5.95, HBA 4, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)cn1
InChIKey: SJUSFNZRZGAYSC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.53, ALogP 5.95, HBA 4, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)cc1
InChIKey: RSTLKPBULLNJHH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.54, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC(C)(COc1ccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cn1)C(=O)O
InChIKey: VIUDPXQUWDGJQH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.5, ALogP 5.64, HBA 4, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): CC(C)(COc1ccc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)cc1)C(=O)O
InChIKey: BVHOAVNCHQDDFP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.51, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): COc1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: QXHJAIWJXTWLDT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.33, ALogP 3.29, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCC(CC(=O)O)c1ccc(OCc2ccc(OC)cc2)cc1
InChIKey: IIDPAUOKQGKUBJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 314.38, ALogP 4.24, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): C=CC(CC(=O)O)c1ccc(OCc2ccc(OC)cc2)cc1
InChIKey: JOXBBRNZEQLISN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.37, ALogP 4.02, HBA 3, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): COc1ccc(COc2ccc(C(CC(=O)O)c3ccc(F)cc3)cc2)cc1
InChIKey: RLQLHQFQIZYUJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.42, ALogP 5.02, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): COc1ccc(COc2ccc(C(C=C(C)C)CC(=O)O)cc2)cc1
InChIKey: SDYLLWIGCOZGQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.42, ALogP 4.8, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COc1ccc(COc2ccc(C(CC(=O)O)=C(C)C)cc2)cc1
InChIKey: ZPQXICKKNJQGBI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.39, ALogP 4.54, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(OC)cc2)cc1
InChIKey: IKEHFNOEDRBSBK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.38, ALogP 3.86, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(OC)cc2)cc1
InChIKey: IKEHFNOEDRBSBK-QGZVFWFLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.38, ALogP 3.86, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(OC)cc2)cc1
InChIKey: IKEHFNOEDRBSBK-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 324.38, ALogP 3.86, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIKey: BWNUPVDPQMJAFP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 294.35, ALogP 3.85, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCCc2ccccc2)cc1
InChIKey: LENHHWRYAIPKFM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.38, ALogP 3.89, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1
InChIKey: PSTFRJOJZBSYAC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.38, ALogP 4.16, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: SVCJPZKGOYQQFD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 362.35, ALogP 4.87, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(OC)c2)cc1
InChIKey: IBHBAEYSGFZPIC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.38, ALogP 3.86, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: SVSDEDUBFFMJKW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.45, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: RLQJGINCIVPNFB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.45, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: PRFCFRLTSFXIEK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 370.45, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2cccc(-c3ccccc3)c2)cc1
InChIKey: MQIUXRHHFDVXQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.42, ALogP 5.73, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZOPNBMMVVZRSGH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux measured for 20 secs by aequorin assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.45, ALogP 6.53, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: LOPFCXCNTJKYEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 4.21, HBA 5, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: COBPUIABHPLUMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.49, ALogP 3.15, HBA 8, HBD 0, PSA 117.74, QED 0.21
Compound (SMILES): Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: LEGMEBPCGVLLHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.52, ALogP 3.54, HBA 8, HBD 0, PSA 117.74, QED 0.19
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QYLIQJQSFODNCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 3.29, HBA 8, HBD 0, PSA 117.74, QED 0.2
Compound (SMILES): Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: ZRTXBRQDUJYTDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.51, ALogP 3.68, HBA 8, HBD 0, PSA 117.74, QED 0.18
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: SJBGHQZHKFOORM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 3.29, HBA 8, HBD 0, PSA 117.74, QED 0.2
Compound (SMILES): Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: SWWKEXUYXLWRIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.51, ALogP 3.68, HBA 8, HBD 0, PSA 117.74, QED 0.18
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
InChIKey: CWOUOCSWWULWTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 3.87, HBA 9, HBD 0, PSA 117.74, QED 0.13
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO[N+](=O)[O-])c2C)cc1
InChIKey: UWEAKWBLBNQJFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 4.26, HBA 9, HBD 0, PSA 117.74, QED 0.12
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
InChIKey: RKEKUEBGNLSUBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.52, ALogP 3.16, HBA 9, HBD 0, PSA 126.97, QED 0.18