lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIKey: VTRTZNUGUTWHFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.35, ALogP 4.49, HBA 3, HBD 1, PSA 60.06, QED 0.42
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIKey: WIRJCECLJSKDCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.51, ALogP 4.5, HBA 5, HBD 0, PSA 61.53, QED 0.3
Compound (SMILES): COCCNC(=O)c1ccc(-c2c3nccc(-c4ccc(F)cc4F)c3cc[n+]2[O-])c(C)c1
InChIKey: CRUZLUOLGKOBSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 449.46, ALogP 4.17, HBA 4, HBD 1, PSA 78.16, QED 0.27
Compound (SMILES): Cc1cc(NS(C)(=O)=O)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIKey: IEBYVNREWYKJJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.46, ALogP 4.16, HBA 4, HBD 1, PSA 86, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccnc2c(-c3c(F)cccc3F)[n+]([O-])ccc12
InChIKey: KROWIURGYUBEKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.35, ALogP 4.49, HBA 3, HBD 0, PSA 49.06, QED 0.4
Compound (SMILES): [O-][n+]1ccc2c(-c3cccc(C(F)(F)F)c3)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: HSJWZSREZDAXNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.23, ALogP 6.53, HBA 2, HBD 0, PSA 39.83, QED 0.27
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(C(F)(F)F)cc3)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: DQECFYMOCFZCCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.23, ALogP 6.53, HBA 2, HBD 0, PSA 39.83, QED 0.27
Compound (SMILES): [O-][n+]1ccc2c(-c3ccccc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: UZTHWIMZMNTSOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.68, ALogP 6.16, HBA 2, HBD 0, PSA 39.83, QED 0.3
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: AUZOBOALIFKXNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.67, ALogP 6.3, HBA 2, HBD 0, PSA 39.83, QED 0.28
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIKey: RUROPJZAIGJEBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 502.8, ALogP 6.77, HBA 3, HBD 1, PSA 51.86, QED 0.25
Compound (SMILES): CN1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIKey: GXKYDEUTDIYZST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 516.83, ALogP 7.11, HBA 3, HBD 0, PSA 43.07, QED 0.22
Compound (SMILES): CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIKey: OVRCVYWNUUCNIN-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Displacement of AE417-FAM peptide from human uPAR expressed in drosophila S2 cells by fluorescence polarization assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.54, ALogP 4.99, HBA 4, HBD 1, PSA 33.73, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cnn(-c3ccc(C(C)C)cc3)c2C2CCNCC2)c1
InChIKey: LBWJINHCNQHNMV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 activity in human MDA-MB-231 cells assessed as ECM degradation after 24 hrs by gelatin zymography assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.57, ALogP 5.33, HBA 4, HBD 2, PSA 58.95, QED 0.59
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
InChIKey: ASJOLIPQCOYRPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity at mouse S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.38, ALogP 3.93, HBA 7, HBD 1, PSA 129.55, QED 0.57
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: APWUIFPKMFKPLB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 342.25, ALogP 4.37, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CCN(c1ccc2[nH]ncc2c1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNDMPBIVHVHIMT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.37, ALogP 4.82, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): FC(F)(F)c1cc(-c2nc(-c3ccc4[nH]ncc4c3)no2)cc(C(F)(F)F)c1
InChIKey: RUYPRVGBSMQYQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 398.27, ALogP 5.32, HBA 4, HBD 1, PSA 67.6, QED 0.46
Compound (SMILES): O=C(O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: FAQALUNCLDJAQA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 470.33, ALogP 5.27, HBA 6, HBD 1, PSA 94.04, QED 0.4
Compound (SMILES): O=C(O)CCCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: XDKYMGHOUKZROP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 484.36, ALogP 5.66, HBA 6, HBD 1, PSA 94.04, QED 0.36
Compound (SMILES): O=C(O)CCCCn1cc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc2n1
InChIKey: CLACDVZURHZDSQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 498.38, ALogP 6.05, HBA 6, HBD 1, PSA 94.04, QED 0.25
Compound (SMILES): CCOC(=O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: HRWJVFMINRHRBP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 498.38, ALogP 5.74, HBA 7, HBD 0, PSA 83.04, QED 0.25
Compound (SMILES): COC(=O)CCCCn1cc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc2n1
InChIKey: QGGSIZFGJHSTNA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 512.41, ALogP 6.13, HBA 7, HBD 0, PSA 83.04, QED 0.17
Compound (SMILES): FC(F)(F)c1cc(-c2nc(N3CCc4[nH]cnc4C3)no2)cc(C(F)(F)F)c1
InChIKey: OCCUWVAUQWJIPS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.29, ALogP 4.06, HBA 5, HBD 1, PSA 70.84, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2
InChIKey: JVBFQLRIUDJMFW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.35, ALogP 5.35, HBA 5, HBD 0, PSA 51.39, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(-c2nc(N3CCc4[nH]ncc4C3)no2)cc(C(F)(F)F)c1
InChIKey: FGMRXSXVXNSIOT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.29, ALogP 4.06, HBA 5, HBD 1, PSA 70.84, QED 0.65
Compound (SMILES): FC(F)(F)c1cc(-c2nc(-c3ccc4[nH]ccc4c3)no2)cc(C(F)(F)F)c1
InChIKey: MDONVTUDWMSWLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.28, ALogP 5.92, HBA 3, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): Cc1nc(O[C@H]2C(C)(C)[C@H](NC(=O)c3cnc4ncccn34)C2(C)C)ccc1C#N
InChIKey: NZLHNQPBBYMKKJ-WGSAOQKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 404.47, ALogP 2.92, HBA 7, HBD 1, PSA 105.2, QED 0.72
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)cc2c1
InChIKey: SRBISUSPVKNWPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 294.36, ALogP 5.14, HBA 2, HBD 0, PSA 28.2, QED 0.5
Compound (SMILES): COc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12
InChIKey: BDOYDXBKCMEGLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 324.38, ALogP 5.15, HBA 3, HBD 0, PSA 37.43, QED 0.52
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OCOCc3ccccc3)c2c1
InChIKey: QYYHRLYKZPCMHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.51, ALogP 6.7, HBA 4, HBD 0, PSA 46.66, QED 0.21
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2c1
InChIKey: ISUQMUJWDCSSRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 442.42, ALogP 5.37, HBA 5, HBD 0, PSA 71.57, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIKey: PGPNMPWIVVEISH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.55, ALogP 6.22, HBA 5, HBD 0, PSA 71.57, QED 0.29
Compound (SMILES): CC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12
InChIKey: MKKHBCAWMVQAAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 352.39, ALogP 5.07, HBA 4, HBD 0, PSA 54.5, QED 0.48
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(Cc3ccccc3)c2c1
InChIKey: RSMBALANPLMYFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 384.48, ALogP 6.74, HBA 2, HBD 0, PSA 28.2, QED 0.34
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIKey: PUHDIFITVGFLPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 400.48, ALogP 6.82, HBA 3, HBD 0, PSA 37.43, QED 0.33
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(C=O)c2c1
InChIKey: QIMKNVBJBQAGIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 322.37, ALogP 4.96, HBA 3, HBD 0, PSA 45.27, QED 0.5
Compound (SMILES): CC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12
InChIKey: AVHXHHYJRCNTFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 336.39, ALogP 5.35, HBA 3, HBD 0, PSA 45.27, QED 0.47
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(C(=O)c3ccccc3)c2c1
InChIKey: QRRQSTIPCGOUSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 398.47, ALogP 6.38, HBA 3, HBD 0, PSA 45.27, QED 0.33
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(CO)c2c1
InChIKey: CTJIANKNANXEMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 324.38, ALogP 4.64, HBA 3, HBD 1, PSA 48.43, QED 0.6
Compound (SMILES): N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(C(O)c3ccccc3)c2c1
InChIKey: DQBDSXRCYBPWIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit reticulocytes arachidonate 15-lipoxygenase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 400.48, ALogP 6.23, HBA 3, HBD 1, PSA 48.43, QED 0.39
Compound (SMILES): COc1ccc(-c2cc3c(nn2)c(N2CCN(CCO)CC2)nc(=O)n3CCOCC(F)(F)F)cn1
InChIKey: JCYNZPANZUHPCY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 509.49, ALogP 0.95, HBA 11, HBD 1, PSA 118.73, QED 0.42
Compound (SMILES): CCOCCn1c(=O)nc(N2CCN(CCO)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: SHUANNVAXQZEAM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 455.52, ALogP 0.41, HBA 11, HBD 1, PSA 118.73, QED 0.45
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PRKYJSGLTUYCPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 454.53, ALogP 2.4, HBA 10, HBD 2, PSA 124.28, QED 0.47
Compound (SMILES): COc1ccc(-c2cc3c(nn2)c(NC2CCC(O)CC2)nc(=O)n3CCOCC(F)(F)F)cn1
InChIKey: AJNYXAIQQHFCIM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 494.47, ALogP 2.55, HBA 10, HBD 2, PSA 124.28, QED 0.45
Compound (SMILES): CCOCCn1c(=O)nc(NC2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: VHLLFQIJNSYDFS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 440.5, ALogP 2.01, HBA 10, HBD 2, PSA 124.28, QED 0.51
Compound (SMILES): CCCOCCn1c(=O)nc(NCC(=O)N(C)C)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: CUZPLGMPQHOVMB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 441.49, ALogP 1.18, HBA 10, HBD 1, PSA 124.36, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3c(nn2)c(NCC(=O)N(C)C)nc(=O)n3CCOCC(F)(F)F)cn1
InChIKey: ZWWZYUASXZMMIK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 481.44, ALogP 1.34, HBA 10, HBD 1, PSA 124.36, QED 0.45
Compound (SMILES): CCOCCn1c(=O)nc(NCC(=O)N(C)C)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: QSYMRYLKWWVVIA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 427.47, ALogP 0.79, HBA 10, HBD 1, PSA 124.36, QED 0.49
Compound (SMILES): CCCOCCn1c(=O)nc(N[C@H](C)C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: HOKCYKHLUVOXNW-GFCCVEGCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 428.45, ALogP 1.57, HBA 10, HBD 2, PSA 141.35, QED 0.46
Compound (SMILES): CCCOCCn1c(=O)nc(NC(C)(C)C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: SPQLUWLNYCZYPG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 442.48, ALogP 1.96, HBA 10, HBD 2, PSA 141.35, QED 0.45
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCCC(C(=O)O)C2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: ICJNTISCMAICJS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 482.54, ALogP 2.74, HBA 10, HBD 2, PSA 141.35, QED 0.41
Compound (SMILES): CCCOCCn1c(=O)nc(N[C@@H]2CCCC[C@H]2C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: NUOAFYWWCXBAEP-IAGOWNOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 482.54, ALogP 2.74, HBA 10, HBD 2, PSA 141.35, QED 0.41
Compound (SMILES): CCCOCCn1c(=O)nc(N[C@@H]2CCCC[C@@H]2C(=O)O)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: NUOAFYWWCXBAEP-DLBZAZTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 482.54, ALogP 2.74, HBA 10, HBD 2, PSA 141.35, QED 0.41
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(C(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: NKQQFEHXBMSBBI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 482.54, ALogP 2.74, HBA 10, HBD 2, PSA 141.35, QED 0.41
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCC(CC(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: NPWPWSPYRJFQHD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 482.54, ALogP 2.37, HBA 10, HBD 1, PSA 132.56, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCC(C(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: IZDKEBPQHQIQMP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 468.51, ALogP 1.98, HBA 10, HBD 1, PSA 132.56, QED 0.46
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCCC(C(=O)O)C2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: UVPHPKXZIXGZSI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 468.51, ALogP 1.98, HBA 10, HBD 1, PSA 132.56, QED 0.46
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCN(CC(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: FCDQXDZPKXNOJP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 483.53, ALogP 0.89, HBA 11, HBD 1, PSA 135.8, QED 0.41
Compound (SMILES): CN1CCN(c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ncn2)CC1
InChIKey: FEWLPVAMUXXYFF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 379.39, ALogP 2.18, HBA 5, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): COc1cccc(C(O)(COc2ccccc2C)CN2CCN(C)CC2)c1
InChIKey: VXPILWLRLIZERK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 370.49, ALogP 2.52, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): COc1ccccc1Cn1ccc(NCCc2cnc[nH]2)nc1=O
InChIKey: ZQXUXSWEXYSYLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.37, ALogP 1.68, HBA 6, HBD 2, PSA 84.83, QED 0.69
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@@H]2CCNC2)ncn1
InChIKey: ZELKFGCESYLZNT-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): COCc1ccc(CN2CC[C@H](Nc3cc(NCCC(C)(C)C)ncn3)C2)o1
InChIKey: VOIRHCVNLUEZDJ-INIZCTEOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.53, ALogP 3.75, HBA 7, HBD 2, PSA 75.45, QED 0.68
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@H]2CCN(Cc3cccc(F)c3O)C2)ncn1
InChIKey: RBSBBGZWUIWZIJ-INIZCTEOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.5, ALogP 3.86, HBA 6, HBD 3, PSA 73.31, QED 0.67
Compound (SMILES): CN1CC[C@H](Nc2cc(NCCC(C)(C)C)ncn2)C1
InChIKey: OLCNBOCRDXBMDY-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 277.42, ALogP 2.44, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): CN1CCN(c2cc(NCC(C)(C)C)ncn2)CC1
InChIKey: CYECXDNJIMSMBB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 263.39, ALogP 1.69, HBA 5, HBD 1, PSA 44.29, QED 0.9
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(NCC(C)(C)C)ncn2)C1
InChIKey: ZLULVVLDDHMAFR-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CC(C)(C)CCNc1cc(N2CCNCC2)ncn1
InChIKey: KKIURXWIHOQZCK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): CN1CCCN(c2cc(NCC(C)(C)C)ncn2)CC1
InChIKey: RAQVDROEIGCVRU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CC(C)(C)CCNc1cc(N2CCN(C3CCCCC3)CC2)ncn1
InChIKey: SBEYQLHXMZZEPE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.54, ALogP 3.78, HBA 5, HBD 1, PSA 44.29, QED 0.88
Compound (SMILES): CN1CCN(c2cc(N3[C@@H]4CCC[C@@H]3C4)ncn2)CC1
InChIKey: FSEDQYZAGDYOBK-CHWSQXEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 273.38, ALogP 1.36, HBA 5, HBD 0, PSA 35.5, QED 0.81
Compound (SMILES): Cc1ccc(C#N)c(N2CC3CN(C)CC3C2)n1
InChIKey: CHIPXHGRWDCHHS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 242.33, ALogP 1.26, HBA 4, HBD 0, PSA 43.16, QED 0.74
Compound (SMILES): CN(C)CCNc1cc(NCC2CC2)ncn1
InChIKey: BBTHSTOBJBDQIY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 235.33, ALogP 1.27, HBA 5, HBD 2, PSA 53.08, QED 0.75
Compound (SMILES): CC(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIKey: ODEMNMZLNPEBTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 544.89, ALogP 7.89, HBA 3, HBD 0, PSA 43.07, QED 0.19
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIKey: LDSNTQBMGGRIJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 558.91, ALogP 8.28, HBA 3, HBD 0, PSA 43.07, QED 0.19
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(-c3ccncc3)nc2c1-c1c(Cl)cccc1Cl
InChIKey: PKWSUONXLQXQPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.76, ALogP 7.36, HBA 3, HBD 0, PSA 52.72, QED 0.19
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3Cl)cc(-c3cccnc3)nc2c1-c1c(Cl)cccc1Cl
InChIKey: QLDLDJXQTQSWMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.76, ALogP 7.36, HBA 3, HBD 0, PSA 52.72, QED 0.19
Compound (SMILES): [O-][n+]1ccc2c(-c3ccccc3Cl)cc(C3CCNCC3)nc2c1-c1c(F)cccc1F
InChIKey: GVRMPFROJGCKLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 451.9, ALogP 5.6, HBA 3, HBD 1, PSA 51.86, QED 0.33
Compound (SMILES): CC(=O)N1CCC(c2cc(-c3ccccc3Cl)c3cc[n+]([O-])c(-c4c(F)cccc4F)c3n2)CC1
InChIKey: IMKJRROINFPHEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.94, ALogP 5.86, HBA 3, HBD 0, PSA 60.14, QED 0.27
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1c(F)cccc1F
InChIKey: GDMRDDHHMLMCON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 468.45, ALogP 4.92, HBA 4, HBD 2, PSA 63.89, QED 0.25
Compound (SMILES): [O-][n+]1ccc2c(-c3ccccc3Cl)cc(N3CCOCC3)nc2c1-c1c(F)cccc1F
InChIKey: AULVCJWTAUPFBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.88, ALogP 4.97, HBA 4, HBD 0, PSA 52.3, QED 0.32
Compound (SMILES): [O-][n+]1ccc2c(-c3ccccc3Cl)cc(N3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIKey: UKWLMWHLUKKWEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 485.8, ALogP 5.57, HBA 4, HBD 1, PSA 55.1, QED 0.3
Compound (SMILES): [O-][n+]1ccc2c(-c3ccccc3Cl)cc(NC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIKey: QAVTVQSLMNNQQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 499.83, ALogP 6.33, HBA 4, HBD 2, PSA 63.89, QED 0.25
Compound (SMILES): CN1C(C)(C)CC(Nc2cc(-c3ccccc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1(C)C
InChIKey: WOXFIIIHPWKJPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 569.96, ALogP 8.23, HBA 4, HBD 1, PSA 55.1, QED 0.2
Compound (SMILES): [O-][n+]1ccc2c(-c3ccccc3Cl)cc(OC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIKey: RPQRZIVXJZAECO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 500.81, ALogP 6.29, HBA 4, HBD 1, PSA 61.09, QED 0.26
Compound (SMILES): CCOCCOc1cc(-c2ccccc2Cl)c2cc[n+]([O-])c(-c3c(Cl)cccc3Cl)c2n1
InChIKey: WMFDBAZCTBIKKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.79, ALogP 6.58, HBA 4, HBD 0, PSA 58.29, QED 0.17
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: PLGWYGPUULYMBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.52, ALogP 2.74, HBA 8, HBD 1, PSA 81.63, QED 0.59
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
InChIKey: IHRMEFNNKFVCAH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.52, ALogP 2.3, HBA 8, HBD 2, PSA 101.5, QED 0.55
Compound (SMILES): COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2
InChIKey: SQZVBNXYWIJRNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 454.53, ALogP 1.84, HBA 8, HBD 1, PSA 85.39, QED 0.68
Compound (SMILES): O=C1COc2ccccc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIKey: FCSFISXQUADFRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.5, ALogP 1.83, HBA 7, HBD 1, PSA 76.16, QED 0.76
Compound (SMILES): COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2
InChIKey: YTJSACWQHCVCST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.6, ALogP 2.55, HBA 8, HBD 1, PSA 76.16, QED 0.66
Compound (SMILES): COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2
InChIKey: QOFAUIFSWFPIDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.55, ALogP 1.95, HBA 7, HBD 2, PSA 96.03, QED 0.65
Compound (SMILES): COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2
InChIKey: OMHYWQXDTNWHST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 467.53, ALogP 2.13, HBA 8, HBD 2, PSA 105.26, QED 0.64
Compound (SMILES): COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: ROIIFEUOHMKQCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 450.54, ALogP 2.43, HBA 8, HBD 1, PSA 77.85, QED 0.59
Compound (SMILES): COc1ccc2c(C)cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: HIVXEDBQNPKLII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.57, ALogP 2.74, HBA 8, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): COc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: WPLIOUGEFJMVJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 465.55, ALogP 2.13, HBA 9, HBD 1, PSA 90.74, QED 0.57
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: BXRUVICIPTZRAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 451.53, ALogP 1.83, HBA 9, HBD 1, PSA 90.74, QED 0.58
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: WCBQIGVMQVCDAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 452.52, ALogP 1.22, HBA 10, HBD 1, PSA 103.63, QED 0.57
Compound (SMILES): COc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: BKEOTTYEIUFVNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 453.5, ALogP 0.62, HBA 11, HBD 1, PSA 116.52, QED 0.55
Compound (SMILES): COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: QLBYFMQWSKPLNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.53, ALogP 1.83, HBA 9, HBD 1, PSA 90.74, QED 0.58
Compound (SMILES): COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1
InChIKey: HPIXUGIAVZJDSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 451.53, ALogP 1.83, HBA 9, HBD 1, PSA 90.74, QED 0.58
Compound (SMILES): COc1ccc2nnc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: NNEYFRCCTNHGER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 465.51, ALogP 0.78, HBA 10, HBD 2, PSA 123.5, QED 0.52
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(CN5CCN(c6ccccc6OC)CC5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: WMJCLJNBELMTPC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1053.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(OCCCc2cn(CCCCCCCCn3cc(CCCOc4ccc(C(=O)NCCCCN(CCC)C5Cc6ccccc6C5)cc4OC)nn3)nn2)c(OC)c1)C1Cc2ccccc2C1
InChIKey: KBPAXMUQBHLMMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at DRD2 Long receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation by bioluminescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1121.53
Compound (SMILES): COc1cc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: HOZYTVYXSUBCBF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1155.5
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2OC)nn1
InChIKey: SHGYUZFUKMSIQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at DRD2 Long receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation by bioluminescence assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 561.77, ALogP 5.49, HBA 7, HBD 1, PSA 81.51, QED 0.21
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: ROYIVTSMYARVGE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in chinese hamster CHO cells by radioligand binding assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.76, ALogP 4.44, HBA 9, HBD 1, PSA 93.98, QED 0.24
Compound (SMILES): FC(F)(F)c1cc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc(C(F)(F)F)c1
InChIKey: LMWDLSZWNCXLBK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 398.27, ALogP 5.32, HBA 4, HBD 1, PSA 67.6, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc(C(F)(F)F)c1
InChIKey: JYOVUUZBOHQXHI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.29, ALogP 5.41, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): O=C(O)COc1ccc2c(c1)CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2
InChIKey: DRMYCMDAPFFZAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 487.36, ALogP 4.8, HBA 6, HBD 1, PSA 88.69, QED 0.52
Compound (SMILES): O=C(O)CCCn1ncc2c1CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2
InChIKey: WDRCXQAHTKCPJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.38, ALogP 4.4, HBA 7, HBD 1, PSA 97.28, QED 0.51
Compound (SMILES): O=C(O)CCC(=O)n1ccc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: DWJQOVAMVCWQQA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 497.35, ALogP 5.9, HBA 6, HBD 1, PSA 98.22, QED 0.34
Compound (SMILES): O=C(O)CCc1nc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc2[nH]1
InChIKey: QZVQSAFMVMIKTL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.33, ALogP 5.33, HBA 5, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: YGAMOUONCVBLTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 499.37, ALogP 5.2, HBA 5, HBD 1, PSA 96.53, QED 0.49
Compound (SMILES): O=C(O)CCN1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIKey: JCNALFMRXGQDGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 471.36, ALogP 5.28, HBA 5, HBD 1, PSA 79.46, QED 0.51