lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(Cl)C(=O)NO)cc2)nc1
InChIKey: ZOHXVMRBDNGIDM-OPYAIIAOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 379.85, ALogP 3.82, HBA 4, HBD 2, PSA 75.11, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(F)C(=O)NO)cc2)nc1
InChIKey: LERFWXLGVNOQCJ-OPYAIIAOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.39, ALogP 3.55, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.36, ALogP 3.38, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1
InChIKey: OTONNVWJSPNSJJ-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 397.38, ALogP 3.75, HBA 5, HBD 2, PSA 84.34, QED 0.49
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1
InChIKey: RUTGGTYDBCHEPE-LZJOCLMNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.37, ALogP 3.84, HBA 5, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(Cl)cn2)cc1
InChIKey: JLUNPOGVRYFTEO-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 365.82, ALogP 3.8, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(Cl)cn2)cc1
InChIKey: PXXBZPNRBLVAQD-HLIPFELVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.81, ALogP 3.89, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIKey: ABWQSANXEMWPFY-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.37, ALogP 4.17, HBA 4, HBD 2, PSA 75.11, QED 0.51
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIKey: DDTXYXHMSVMLET-HLIPFELVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.36, ALogP 4.26, HBA 4, HBD 2, PSA 75.11, QED 0.38
Compound (SMILES): O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: TUZLRTHLFZOEMM-LMMKCTJWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.34, ALogP 3.44, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: NGCFQZZMKMQQAL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 17.08 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.03, ALogP 7.44, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccccc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: LWMPGIHLGCXIOP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 492.62, ALogP 6.53, HBA 6, HBD 0, PSA 45.51, QED 0.19
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(C#N)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: FNIDLTDYBBXOTC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 517.63, ALogP 6.4, HBA 7, HBD 0, PSA 69.3, QED 0.18
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4cccc4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: FZMAFSGSOYLLEQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 557.69, ALogP 7.32, HBA 7, HBD 0, PSA 50.44, QED 0.13
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4cccn4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: XRPRXDFDMNQOJI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 558.68, ALogP 6.71, HBA 8, HBD 0, PSA 63.33, QED 0.13
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4cncn4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: LVLNGDKAGPDLKS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 559.67, ALogP 6.11, HBA 9, HBD 0, PSA 76.22, QED 0.14
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-c4nccs4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: OOKRWFCHXTZJJM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 575.73, ALogP 7.65, HBA 8, HBD 0, PSA 58.4, QED 0.12
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4ccnc4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: ZRQBEFYILDBORB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 558.68, ALogP 6.71, HBA 8, HBD 0, PSA 63.33, QED 0.13
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4ccnc4C)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: GQNFXODOTWEOTN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 572.71, ALogP 7.02, HBA 8, HBD 0, PSA 63.33, QED 0.13
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4ccnc4)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: VYMQHSXPPKDMAJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 576.67, ALogP 6.85, HBA 8, HBD 0, PSA 63.33, QED 0.13
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4ccnc4C)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: XQLNSKQMAUONDU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 590.7, ALogP 7.16, HBA 8, HBD 0, PSA 63.33, QED 0.12
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc4[nH]ccc4c3)n2-c2ccc(F)cc2)cc1OC
InChIKey: GCMIDMAHUPXMLP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 531.65, ALogP 7.01, HBA 6, HBD 1, PSA 61.3, QED 0.16
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOc3ccc4[nH]ncc4c3)n2-c2ccc(F)cc2)cc1OC
InChIKey: RSZDNBVSRZHLCV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 532.64, ALogP 6.4, HBA 7, HBD 1, PSA 74.19, QED 0.17
Compound (SMILES): CC(C)=C(c1ccccc1)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: UBGPYMQSNFSBLU-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Fluor de Lys Green as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 293.37, ALogP 4.05, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1ccccc1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: PRMXPZIOPNPPCX-JDWGSQHISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Fluor de Lys Green as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.47, ALogP 5.83, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)oc12
InChIKey: PWNGSDYKWGJNNE-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 351.49, ALogP 6.12, HBA 4, HBD 1, PSA 41.3, QED 0.56
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)sc12
InChIKey: NZLAOXKEMLYLIA-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.56, ALogP 6.59, HBA 4, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)[nH]c12.Cl
InChIKey: RLFBVKFUFCHAEI-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.51, ALogP 5.86, HBA 3, HBD 2, PSA 43.95, QED 0.56
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)n(C)c12
InChIKey: AROLCVGOMJTDQA-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.54, ALogP 5.87, HBA 4, HBD 1, PSA 33.09, QED 0.57
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)n(C(C)C)c12
InChIKey: WAEPBAFGPINUSO-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.59, ALogP 6.91, HBA 4, HBD 1, PSA 33.09, QED 0.45
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)n(-c3ccccc3)c12.Cl
InChIKey: NZJDEHCSZJHTNV-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.61, ALogP 7.32, HBA 4, HBD 1, PSA 33.09, QED 0.32
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3ccc(C)cc3C)n(C)c12.O=C(O)C(F)(F)F
InChIKey: MAWXAHWEYCOUJS-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.51, ALogP 5.56, HBA 4, HBD 1, PSA 33.09, QED 0.61
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cccc3C)n(C)c12.O=C(O)C(F)(F)F
InChIKey: FLIAAHRIIRMWGS-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.51, ALogP 5.56, HBA 4, HBD 1, PSA 33.09, QED 0.61
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: WMCIPGLJMYHCRT-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.95, ALogP 5.91, HBA 5, HBD 1, PSA 42.32, QED 0.51
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12.Cl
InChIKey: UPPIWHVQVNASOH-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.41, ALogP 6.02, HBA 5, HBD 1, PSA 42.32, QED 0.46
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(Cl)cc3C(C)C)n(C)c12.Cl
InChIKey: TWZLDNIADNGMFL-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.01, ALogP 7.03, HBA 4, HBD 1, PSA 33.09, QED 0.43
Compound (SMILES): CCN(CC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12.Cl
InChIKey: SDTKPJLLGHZWFC-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.35, ALogP 5.24, HBA 5, HBD 1, PSA 42.32, QED 0.6
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OLIHKSYTBDCPSM-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.45, ALogP 3.14, HBA 6, HBD 2, PSA 88.88, QED 0.83
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(C(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: LHZBVOUJSPOWKG-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.44, ALogP 4.16, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OBBZBTLAMUCCRP-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 409.89, ALogP 3.79, HBA 6, HBD 2, PSA 88.88, QED 0.78
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(C(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: KLYOOJACTZGHPZ-DANSYUPJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 477.89, ALogP 4.81, HBA 6, HBD 2, PSA 88.88, QED 0.64
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(Cl)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YIRCUUSFZMICAC-DANSYUPJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 444.34, ALogP 4.44, HBA 6, HBD 2, PSA 88.88, QED 0.71
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CCc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: MDXHIPVDPASPHJ-PXHWLCEJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 437.95, ALogP 4.35, HBA 6, HBD 2, PSA 88.88, QED 0.7
Compound (SMILES): CC(C)c1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: VLTLGVPTUCEWNT-VMGFOFSFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.97, ALogP 4.91, HBA 6, HBD 2, PSA 88.88, QED 0.65
Compound (SMILES): COc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: BVZWHZAYDDHJBI-NKMGPIEYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.92, ALogP 3.8, HBA 7, HBD 2, PSA 98.11, QED 0.71
Compound (SMILES): Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C
InChIKey: ZFLALEAXUVDOQL-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.5, ALogP 3.75, HBA 6, HBD 2, PSA 88.88, QED 0.79
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1C(F)(F)F
InChIKey: SZHCBYKRSGHNIQ-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.47, ALogP 4.46, HBA 6, HBD 2, PSA 88.88, QED 0.69
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc(C)c1Cl
InChIKey: DLFJVOCVUALUNF-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 437.95, ALogP 4.41, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cc(Cl)c(Cl)cc4Cl)[C@H](O)C[C@@H]3O2)n1
InChIKey: QXLKYFRBDUBDRV-FDYWUGNBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.78, ALogP 5.1, HBA 6, HBD 2, PSA 88.88, QED 0.58
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(Cl)c4Cl)[C@H](O)C[C@@H]3O2)n1
InChIKey: RZDZRTLSQSXLBJ-TUPNWWJUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 478.78, ALogP 5.1, HBA 6, HBD 2, PSA 88.88, QED 0.58
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)co4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: AGDRDTDMBKFWKW-BSPHMWTBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.85, ALogP 3.63, HBA 6, HBD 2, PSA 102.02, QED 0.78
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: XQSJIUXLYLOZTG-SODDHMGDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4csc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: BOUVPWYXHRMMHT-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 422.93, ALogP 4.7, HBA 5, HBD 2, PSA 75.99, QED 0.73
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4coc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl
InChIKey: PGFAYOUFUJNOPE-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.86, ALogP 4.24, HBA 5, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)ccc1Cl
InChIKey: GZTLLBIEEIZFFD-GPYXMWEOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 423.92, ALogP 4.1, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2O[C@@H](c3nc(C(=O)O)cs3)CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1
InChIKey: HUQZFXSMBFRVFL-ACJWMLNOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.95, ALogP 4.75, HBA 6, HBD 1, PSA 77.88, QED 0.7
Compound (SMILES): Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2F)ccc1Cl
InChIKey: VXRQUUAMYQLEKO-OGSMBTDCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as cAMP level by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.91, ALogP 5.08, HBA 5, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): O=c1cnc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1
InChIKey: FZGJMHRVDWQTDA-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 452.49, ALogP 1.45, HBA 9, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): O=C(/C=C/c1cn([C@H]2C[C@@H](CO)N(Cc3ccccc3)C2)nn1)NO
InChIKey: HQAPXTJDDNHIDZ-MIVXPEEVSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of His-tagged human HDAC11 expressed in Sf9 cells using Ac-Arg-Gly-Lys(Ac)-AMC as substrate by fluorometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.39, ALogP 0.6, HBA 7, HBD 3, PSA 103.51, QED 0.4
Compound (SMILES): CCCCN(CCCC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12.Cl
InChIKey: LXZKMFOEJYACAJ-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.46, ALogP 6.8, HBA 5, HBD 1, PSA 42.32, QED 0.35
Compound (SMILES): CCN(c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12)C(C)C.Cl
InChIKey: NXJFYKNEDGCLPZ-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.38, ALogP 5.63, HBA 5, HBD 1, PSA 42.32, QED 0.55
Compound (SMILES): COCCN(CCOC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12
InChIKey: IFFPPXAKZBGXQY-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.4, ALogP 4.5, HBA 7, HBD 1, PSA 60.78, QED 0.46
Compound (SMILES): CCCN(CCC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: UGGBJUVBTGDGAH-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.4, ALogP 6.57, HBA 5, HBD 1, PSA 42.32, QED 0.43
Compound (SMILES): CCCN(CCC)c1c(Cl)cc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: DWSUHPBHPUZBFH-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.84, ALogP 7.22, HBA 5, HBD 1, PSA 42.32, QED 0.38
Compound (SMILES): CCCN(CCC)c1c(Cl)ccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: APZMSVITKSNBPC-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.4, ALogP 6.57, HBA 5, HBD 1, PSA 42.32, QED 0.43
Compound (SMILES): CCCN(CCC)c1ccc(C#N)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: DEYAXYPDCDDALK-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.96, ALogP 5.79, HBA 6, HBD 1, PSA 66.11, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: TXLZWQCECKNYNS-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.35, ALogP 5.79, HBA 5, HBD 1, PSA 42.32, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(C#N)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: YCLWGFSLBWGCCZ-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.91, ALogP 5.01, HBA 6, HBD 1, PSA 66.11, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: JOPFGNRSVLBMLM-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.93, ALogP 5.44, HBA 5, HBD 1, PSA 42.32, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(-c2ccccc2)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: AHRLZFQOAGYJQQ-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449, ALogP 6.8, HBA 5, HBD 1, PSA 42.32, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(OC)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: VSWVKKOYGUXYRY-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 cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.93, ALogP 5.14, HBA 6, HBD 1, PSA 51.55, QED 0.59
Compound (SMILES): O=C1Cc2c(Br)cccc2C(=O)N1
InChIKey: CACLOLOIHLURKQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 240.06, ALogP 1.26, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C1Cc2cc(Br)ccc2C(=O)N1
InChIKey: HKYFVARBWSUEAJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 240.06, ALogP 1.26, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C1Cc2cc(I)ccc2C(=O)N1
InChIKey: DOFDUURUEYYBLT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 287.06, ALogP 1.1, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Cc2ccc(I)cc2C(=O)N1
InChIKey: KCINVXIYSCLJTG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 287.06, ALogP 1.1, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Cc2cccc(I)c2C(=O)N1
InChIKey: OBLJEEBGJGZLBD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.06, ALogP 1.1, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Cc2ccc(C(=O)O)cc2C(=O)N1
InChIKey: ROWDWMZXFXQXCW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 205.17, ALogP 0.2, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C1Cc2cc(C(F)(F)F)ccc2C(=O)N1
InChIKey: ZFQQOWNUFXYQAL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 229.16, ALogP 1.52, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C1Cc2cc([N+](=O)[O-])ccc2C(=O)N1
InChIKey: SMZLRKAOZOGDFK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 206.16, ALogP 0.41, HBA 4, HBD 1, PSA 89.31, QED 0.41
Compound (SMILES): O=C1Cc2cc(-c3ccco3)ccc2C(=O)N1
InChIKey: ZNWPCXXFYCAJSS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): O=C1Cc2ccc(-c3ccco3)cc2C(=O)N1
InChIKey: OBZQJZPXHZQQHT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 227.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): O=C1Cc2cc(-c3ccccc3)ccc2C(=O)N1
InChIKey: JBWLNULRGUAWBW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 237.26, ALogP 2.17, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1Cc2cc(-c3cccnc3)ccc2C(=O)N1
InChIKey: XQOOBYGYMCTAER-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.25, ALogP 1.56, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1Cc2ccc(-c3cccnc3)cc2C(=O)N1
InChIKey: CDEABCWTPYGVHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.25, ALogP 1.56, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C1Cc2cc(-c3cccc(O)c3)ccc2C(=O)N1
InChIKey: YZYNXGGZERJJCE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 253.26, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=C1Cc2ccc(-c3cccc(O)c3)cc2C(=O)N1
InChIKey: RXOPAGZQUYEDHE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 253.26, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=C1Cc2cccc(-c3cccc(O)c3)c2C(=O)N1
InChIKey: ZKERPWSCWCMFAK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 253.26, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=C1Cc2ccc(-c3ccc(O)cc3)cc2C(=O)N1
InChIKey: FKDHFOGCHJHJRM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=C1Cc2cc(-c3cccc([N+](=O)[O-])c3)ccc2C(=O)N1
InChIKey: JPMQLDKBMGYSRK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.26, ALogP 2.07, HBA 4, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): O=C1Cc2ccc(-c3cccc([N+](=O)[O-])c3)cc2C(=O)N1
InChIKey: NCPIRMCXPWAHAY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 282.26, ALogP 2.07, HBA 4, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c3)CC2)CC1
InChIKey: QOGCSASIXKSUDD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.65, ALogP 4.33, HBA 6, HBD 2, PSA 80.68, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIKey: MZPWQXQUINTXOH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.68, ALogP 4.73, HBA 4, HBD 2, PSA 37.54, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIKey: LIEFKOLTZCXUOY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 475.68, ALogP 4.43, HBA 5, HBD 2, PSA 46.77, QED 0.5
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.52, ALogP 3.08, HBA 5, HBD 3, PSA 119.57, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: NKUTZMBFZKWADP-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to partial length human BRPF1 by isothermal titration calorimetry
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.49, ALogP 2.82, HBA 5, HBD 3, PSA 119.57, QED 0.48
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(N)=O
InChIKey: BXFSSYQFFSWQEA-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to partial length human BRPF1 by isothermal titration calorimetry
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 422.51, ALogP 1.97, HBA 5, HBD 4, PSA 145.59, QED 0.48
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(=O)CO
InChIKey: ZRRMTUAVTCNCOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 437.52, ALogP 2.05, HBA 6, HBD 4, PSA 139.8, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)c1
InChIKey: JYPJLRKMBGRJDX-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to partial length human BRPF1 by isothermal titration calorimetry
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 435.55, ALogP 3.64, HBA 5, HBD 3, PSA 119.57, QED 0.43
Compound (SMILES): O=C(O)CCc1ccc(C#CC2CCCCC2)cc1
InChIKey: PHQFXSGBQKCXTC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 256.34, ALogP 3.64, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(C#CC2(O)CCCCC2)cc1
InChIKey: JAYUZLKHMJAGNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.34, ALogP 2.75, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(C#CC2=CCCCC2)cc1
InChIKey: WMWBNQBDGYQPEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.33, ALogP 3.56, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): C=C(C)C#Cc1ccc(CCC(=O)O)cc1
InChIKey: MUQVQFYSCZFIMO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 214.26, ALogP 2.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(C)=C(C)C#Cc1ccc(CCC(=O)O)cc1
InChIKey: QSYCPHHSWIZVER-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 242.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): C=C(C)C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: FBUXBMCEXUKNSO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 2.77, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C/C=C/C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: PGTJSAIUYORJJG-NSCUHMNNSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 232.25, ALogP 2.77, HBA 1, HBD 1, PSA 37.3, QED 0.81