lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCC2=O)cc1
InChIKey: VFNXADRXERYLBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 308.4, ALogP 1.99, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCCC2=O)cc1
InChIKey: ABGLFKDCUAVVOJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.46, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(O)c(O)c12
InChIKey: IIJLVJMZYPZQLW-YCRPNKLZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition in presence of 0.01 % Triton X-100 by continuous spectrophotometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.47, ALogP 4.4, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(O)ccc1O
InChIKey: GCUPAENRSCPHBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)OC(=O)c1cc(O)ccc1O
InChIKey: XYULNQQEVCBODY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1c(O)cccc1O
InChIKey: MIGILBRMELSWJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1c(O)cccc1O
InChIKey: NIXLFEHLTDVVCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)c(O)c1
InChIKey: LGFUKKJQWVKLJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cc(O)cc(O)c1
InChIKey: SSHGYOXHBWVIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ILWOIMOKLTUADE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.4, ALogP 2.59, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XZIADLYCTOCKRV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 467.53, ALogP 3.99, HBA 7, HBD 2, PSA 105.77, QED 0.4
Compound (SMILES): CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: KCEWOOVCWCPFCY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.41, ALogP 2.45, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccccc2)CC1
InChIKey: FHFZPUAWDJVXHA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.48, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)nc(C2CC2)c1
InChIKey: BRFMQRSCKIRUOE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.45, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CC1CC1c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: XYODCNMGJSSDON-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 436.49, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3(C)C)n2)(c2ccc(F)cc2)CC1
InChIKey: YOMVEBVDIFROPG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.52, ALogP 5.93, HBA 3, HBD 0, PSA 25.36, QED 0.51
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3(F)CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: UTEKOQDHDIGPGY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.46, ALogP 5.38, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3(F)CC3)n2)(c2ccccc2)CC1
InChIKey: SQUYFZZDIQUCSM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.47, ALogP 5.24, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CCCC3)n2)(c2ccc(F)cc2)CC1
InChIKey: NJZXZKUKBCWTCN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 450.52, ALogP 6.08, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1CCC(COCc2cc(C3CC3)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: ZXJAVJMFMHDNOW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.53, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): CN1CCC(COCc2cc(C#N)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: DTQNTNJTPOGBBI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.48, ALogP 4.15, HBA 4, HBD 0, PSA 49.15, QED 0.76
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(Cl)cc2)CC1
InChIKey: MPSBRZBCWQGWFI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.92, ALogP 5.81, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2cccc(Cl)c2)CC1
InChIKey: PZNXMYGCDJHLCM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.92, ALogP 5.81, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2cccc(F)c2)CC1
InChIKey: GRIDHXFOQBIQKT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 422.47, ALogP 5.3, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): CN1CCC(COCc2cc(Cl)cc(C(F)(F)F)n2)(c2ccccc2)CC1
InChIKey: JAMXUJZOSFCSDE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 398.86, ALogP 4.93, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CN(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCNCC2)n1
InChIKey: GYCNKTJLOQCTEA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.44, ALogP 4.14, HBA 4, HBD 1, PSA 37.39, QED 0.73
Compound (SMILES): CCN(CC)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KTODEUPKAOVPQF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 453.52, ALogP 5.27, HBA 4, HBD 0, PSA 28.6, QED 0.51
Compound (SMILES): CCNc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: MQERJZPDBKDRIH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.47, ALogP 4.85, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CCC(CC)Nc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: CNYOMHXOSOLHBL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.55, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.46
Compound (SMILES): CCN(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: VBHDCLIXKVHTRP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.5, ALogP 4.88, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): CC(C)CN(CC(C)C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: HCFNCEYBYZIOAZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 509.63, ALogP 6.54, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)nc(N2CCCC2)c1
InChIKey: CFFZZZKWGRQTNZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.49, ALogP 4.54, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCCC3)n2)(c2ccccc2)CC1
InChIKey: JOTAAZWGDRXATN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.52, ALogP 4.88, HBA 4, HBD 0, PSA 28.6, QED 0.65
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC4CC43)n2)(c2ccc(F)cc2)CC1
InChIKey: MZXMDLGAXKNSBN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.52, ALogP 5.02, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CC=CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: QXVKDIRFPUDMDU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 449.49, ALogP 4.8, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC(C#N)C3)n2)(c2ccc(F)cc2)CC1
InChIKey: BEZICALLUMKYOA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.52, ALogP 4.77, HBA 5, HBD 0, PSA 52.39, QED 0.56
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CCNCC3)n2)CC1
InChIKey: YXYOQVJTKQKSTM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.53, ALogP 3.69, HBA 5, HBD 1, PSA 40.63, QED 0.73
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC(C#N)CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: SPLKTVKAAPXPPZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.55, ALogP 5.16, HBA 5, HBD 0, PSA 52.39, QED 0.52
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)ccn2)(c2ccc(F)cc2)CC1
InChIKey: SIPOLHQPOKEDPH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.4, ALogP 4.42, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C#N)n2)(c2ccccc2)CC1
InChIKey: CQJXBNDZWCFOLX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.42, ALogP 4.15, HBA 4, HBD 0, PSA 49.15, QED 0.77
Compound (SMILES): COc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: IGNGDXXVFAEFPS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.43, ALogP 4.43, HBA 4, HBD 0, PSA 34.59, QED 0.66
Compound (SMILES): CC(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: MYMSTILLVFBSHU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.48, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CC(C)Cc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: BNDYWUDBYSQRPQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.51, ALogP 5.62, HBA 3, HBD 0, PSA 25.36, QED 0.53
Compound (SMILES): C/C=C/c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KKAOSLVZYZWJBY-ONEGZZNKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.47, ALogP 5.45, HBA 3, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): CC(C)=Cc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KIMCCCOLDQMMTA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.49, ALogP 5.84, HBA 3, HBD 0, PSA 25.36, QED 0.53
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: IATCLJLCYDIURR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.47, ALogP 5.3, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: WWDAJXARVJHRBI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 383.84, ALogP 5.2, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): FC(F)(F)c1cc(Cl)nc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: YHYTXVOKAVQKLR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.83, ALogP 4.59, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2)CC1
InChIKey: XBRNPBHKYYHMKE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.86, ALogP 4.93, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(Cl)cc2)CC1
InChIKey: BVALXLKHALQQPF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.3, ALogP 5.59, HBA 3, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): Fc1ccc(C2(COCc3cc(C(F)(F)F)cc(Cl)n3)CCNCC2)cc1
InChIKey: APJYAVYSAZEVQB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.82, ALogP 4.73, HBA 3, HBD 1, PSA 34.15, QED 0.58
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(F)cc2)CC1
InChIKey: IWZSETOJTMHNIP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.85, ALogP 5.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2F)CC1
InChIKey: YYRRLEKGQAPWHL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.85, ALogP 5.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): Brc1cncc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: VVOGLOJOGOEZPO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.28, ALogP 3.68, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CN1CCC(COCc2cncc(Br)c2)(c2ccccc2)CC1
InChIKey: DNYAHFKJMPYBQK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.31, ALogP 4.02, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): Clc1cc(COCC2(c3ccccc3)CCNCC2)cc(Cl)n1
InChIKey: MVKSYUFMIAFXLU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 351.28, ALogP 4.23, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)n1
InChIKey: ZSOOJAUDBXFRSU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 384.83, ALogP 4.59, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(-c3ccccc3)ccc2c1
InChIKey: LIFPTBIRAUNVPW-UVHMKAGCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 540.21, ALogP 6.21, HBA 4, HBD 3, PSA 81.92, QED 0.21
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: HBGSAORKQHKGPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liquid scintillation counting
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 368.87, ALogP 3.55, HBA 5, HBD 1, PSA 44.53, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CC(C)CC(C)C2)cc1
InChIKey: PHVKEPWPEVNNRD-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 45060 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.56, ALogP 5.4, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): CCC1CCCCN1C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: CALFSGSUDFWDAW-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.56, ALogP 5.69, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(Cl)CC2)cc1
InChIKey: CWGPKADKUXFWDR-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 40560 nM (pChEMBL 4.389999866485596)
Descriptors: MW 441.96, ALogP 5.13, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: BZFRYEZCJXGWLX-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.61, ALogP 6.3, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCN(C)CC2)cc1
InChIKey: IFGXBKHMKNMZBN-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 39060 nM (pChEMBL 4.409999847412109)
Descriptors: MW 422.53, ALogP 3.67, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCOCC2)cc1
InChIKey: AEHFELLNMGPWMT-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.48, ALogP 3.75, HBA 5, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCSCC2)cc1
InChIKey: KLFIASJIUCZZHS-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 45190 nM (pChEMBL 4.340000152587891)
Descriptors: MW 425.55, ALogP 4.47, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCC2)cc1
InChIKey: FFAKYUWCCVGJAA-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.48, ALogP 4.52, HBA 4, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)O)cc1
InChIKey: SDMRJNBPRQDSQT-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.38, ALogP 3.98, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCl)cc1
InChIKey: SKQVPMRXOSQJMV-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 32260 nM (pChEMBL 4.489999771118164)
Descriptors: MW 401.89, ALogP 4.25, HBA 4, HBD 1, PSA 56.79, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCCl)cc1
InChIKey: UEQVBBOKBRZCIM-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 38390 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.92, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.27
Compound (SMILES): C#CCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: NGNCYKYEUMTPQX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC(C)C)cc1
InChIKey: RFYXXAAUMNFXQX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 40390 nM (pChEMBL 4.389999866485596)
Descriptors: MW 381.47, ALogP 4.42, HBA 4, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC(C)(C)C)cc1
InChIKey: VBLBQHGFEISSNF-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCC(C)C)cc1
InChIKey: JVYPRVCGLVRVIB-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.5, ALogP 4.67, HBA 4, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): CCC(C)NC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: HCULCUJLAIRGMI-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC2CC2)cc1
InChIKey: YTNZISQQBNNUST-RTYMFESYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 4.17, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC2CCCCC2)cc1
InChIKey: JSAKVNVQUTZKNO-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.54, ALogP 5.34, HBA 4, HBD 1, PSA 56.79, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCc2ccco2)cc1
InChIKey: MFMFPPBXXOYIFD-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 29090 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.48, ALogP 4.81, HBA 5, HBD 1, PSA 69.93, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCN2CCOCC2)cc1
InChIKey: OGXCWQYJRFVEAM-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.58, ALogP 3.73, HBA 6, HBD 1, PSA 69.26, QED 0.31
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: NKZWEPFMZIHOQD-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.57, ALogP 5.56, HBA 7, HBD 1, PSA 84.48, QED 0.27
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N(C)C)cc1
InChIKey: XVYVJUKUAYSJOQ-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.45, ALogP 3.98, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): CCN(CC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: GLTSCFJBOXOMNB-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.5, ALogP 4.76, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
InChIKey: VZYJPMFMCIMJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Inhibition of human P2Y6 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 391.54, ALogP 6.48, HBA 3, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AHFLGPTXSIRAQK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.44, ALogP 6.71, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: CBLLHAMJWDFKBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Inhibition of human P2Y6 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 417.55, ALogP 7.11, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: PRPFBJLQOIBXJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Inhibition of human P2Y6 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 403.53, ALogP 6.94, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WUEURVOTFFPCAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Inhibition of human P2Y6 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 431.41, ALogP 6.54, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCCCCC(=O)O)c(F)c1F
InChIKey: UHUKZEBQYYRWMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 358.31, ALogP 1.95, HBA 4, HBD 3, PSA 109.49, QED 0.37
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIKey: OIDIBMYPDRHIGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.32, ALogP 3.04, HBA 3, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)c2ccccc2)c(F)c1F
InChIKey: FBNVGSUZKKTWEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 369.32, ALogP 1.72, HBA 4, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: FYCQECDOZNORPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.55, ALogP 4.66, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(OCCO4)c4ccccc43)c(F)c2)cn1
InChIKey: LUQMRFHPCPWDMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation at muscarinic acetylcholine receptor M1(unknown origin)
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.39, ALogP 2.97, HBA 5, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: QQWMBNHFQAYFPP-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.49, ALogP 3.56, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: FZNNDHNMIKEKCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.9, ALogP 2.73, HBA 5, HBD 3, PSA 106.77, QED 0.43
Compound (SMILES): NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: WZZSMRPQWMDPQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.95, ALogP 3.94, HBA 5, HBD 4, PSA 129.55, QED 0.29
Compound (SMILES): COc1ccc([C@@H]2CN(C)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: RINUIXSHMABIND-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.13, HBA 5, HBD 2, PSA 86.9, QED 0.55
Compound (SMILES): NC(c1cccc(Cl)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: NMVQKQZIFRBWNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C(N)c3cccc(Cl)c3)nc12
InChIKey: GVOJSDSHNFLVIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 3.02, HBA 5, HBD 3, PSA 109.68, QED 0.5
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: ZJEWXEAMZOTZGE-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.86, ALogP 3.44, HBA 4, HBD 3, PSA 86.46, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12
InChIKey: RVYJKUWZLONOCK-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.39, ALogP 2.7, HBA 5, HBD 3, PSA 109.68, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: IFSJHRROANUFFS-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.4, ALogP 2.56, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cn1
InChIKey: MBZMRRSVLXIJLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 323.42, ALogP 1.77, HBA 4, HBD 0, PSA 70.58, QED 0.85
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: YEOMWWOLTSBVDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.47, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIKey: KRYFKXQGKJKXJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.49, ALogP 1.79, HBA 4, HBD 0, PSA 74.76, QED 0.83
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: NQGQWZLZLZBCGY-MUUNZHRXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 525.78, ALogP 7.83, HBA 4, HBD 1, PSA 37.39, QED 0.15
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WQOUNYVRWYXXHY-GDLZYMKVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 539.81, ALogP 8.22, HBA 4, HBD 1, PSA 37.39, QED 0.14
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: KWHAMKBXTGKPOH-OAQYLSRUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 476.06, ALogP 6.14, HBA 4, HBD 1, PSA 37.39, QED 0.28
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: NABJRKRPLBDFTB-HSZRJFAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 504.12, ALogP 6.92, HBA 4, HBD 1, PSA 37.39, QED 0.21
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: GHBNZZGMFQJJER-XMMPIXPASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 518.15, ALogP 7.31, HBA 4, HBD 1, PSA 37.39, QED 0.19
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: NXNSSEKZKUPRMX-AREMUKBSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 192.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 546.2, ALogP 8.09, HBA 4, HBD 1, PSA 37.39, QED 0.15
Compound (SMILES): C#CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@H](C)Cc1ccc(OC)cc1
InChIKey: JBBGGNXIRLPBOK-RUZDIDTESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 483.7, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.22