lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIKey: FYYYMEMZRSXLIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.46, ALogP 1.72, HBA 8, HBD 4, PSA 143.12, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: DGUMNVQVABBBNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.84, ALogP 3.77, HBA 6, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: SUIVLXMKJVEBQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.48, ALogP 1.77, HBA 8, HBD 2, PSA 123.33, QED 0.65
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)cc1
InChIKey: AMBMVBUSJIGITE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.84, ALogP 3.77, HBA 6, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)cc1
InChIKey: AOJSSOWZWDZCBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 412.48, ALogP 1.77, HBA 8, HBD 2, PSA 123.33, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: GOSZNPGORCKQLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.42, ALogP 3.43, HBA 6, HBD 1, PSA 63.17, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: YADYWDIBESKHOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.39, ALogP 4.14, HBA 6, HBD 1, PSA 63.17, QED 0.71
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: PCHZLMABWCSRJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.42, ALogP 3.13, HBA 7, HBD 1, PSA 72.4, QED 0.75
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: NXSQPOJZYAFZHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.41, ALogP 2.99, HBA 7, HBD 1, PSA 86.96, QED 0.77
Compound (SMILES): c1ccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)cc1
InChIKey: DTSPPRSFKBTQDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.4, ALogP 3.12, HBA 6, HBD 1, PSA 63.17, QED 0.79
Compound (SMILES): CCN(CC)c1cc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)ccn1
InChIKey: CICSYFWWWTXRPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.49, ALogP 2.78, HBA 7, HBD 2, PSA 114.1, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4C5CCC4COC5)c3)n2)c1
InChIKey: GCIMHCJOZUYMTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CC5CCC(C4)O5)c3)n2)c1
InChIKey: HBLUJJRKHYEUPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): CN1CCN(c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)CC1
InChIKey: WWIORRXZBVZYMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.52, ALogP 1.68, HBA 8, HBD 2, PSA 117.34, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIKey: CZDONRYGQBBPBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.5, ALogP 2.92, HBA 7, HBD 2, PSA 114.1, QED 0.66
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIKey: RNNLZMUJWKWKMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.53, ALogP 3.35, HBA 7, HBD 4, PSA 151.99, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: NWQHTOFIQMYFRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.56, ALogP 3.61, HBA 7, HBD 4, PSA 138, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
InChIKey: DTNXNLFOABWGKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 531.64, ALogP 4.73, HBA 7, HBD 3, PSA 129.21, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIKey: DYJPWLNHQUODAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.56, ALogP 3.66, HBA 7, HBD 4, PSA 151.99, QED 0.32
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: FOFHDVOENOAIGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 517.62, ALogP 4.26, HBA 7, HBD 3, PSA 129.21, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: GIXFRBHZNMDGTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 503.59, ALogP 3.92, HBA 7, HBD 4, PSA 138, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C
InChIKey: YKVXFJUHOCXIAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.67, ALogP 5.04, HBA 7, HBD 3, PSA 129.21, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: OQUASBDHCWBKGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 524.01, ALogP 4.26, HBA 7, HBD 4, PSA 138, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: LVHNHGTWHQOKPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.03, ALogP 4.6, HBA 7, HBD 3, PSA 129.21, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl
InChIKey: RZFJBSIAXYEPBX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 566.09, ALogP 5.38, HBA 7, HBD 3, PSA 129.21, QED 0.25
Compound (SMILES): CN(Cc1cccs1)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: WCUGLWYOYKWQOZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 303.47, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: PKVGDSWLGGXPQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 0, PSA 92.76, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: QGLLEFNIRFZWDC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 329.36, ALogP 2.21, HBA 7, HBD 0, PSA 98.75, QED 0.36
Compound (SMILES): O=C1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: HQEGJODFJQIFTL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 341.37, ALogP 2.54, HBA 7, HBD 0, PSA 106.59, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: WGHMTMZWAILAPJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 327.39, ALogP 3.37, HBA 6, HBD 0, PSA 89.52, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCSCC2)c([N+](=O)[O-])c1
InChIKey: PKVLPRRSVJWGIF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 345.43, ALogP 2.93, HBA 7, HBD 0, PSA 89.52, QED 0.36
Compound (SMILES): CC1CCCC(C)N1C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UAAPDNSFAQQPGH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.44, ALogP 4.14, HBA 6, HBD 0, PSA 89.52, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCCC2)c([N+](=O)[O-])c1
InChIKey: KKPMDHCVTFXQJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.36, ALogP 2.98, HBA 6, HBD 0, PSA 89.52, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FHWAAZNOGGJAJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 363.42, ALogP 4.01, HBA 6, HBD 0, PSA 89.52, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)C(=S)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: FZEZDKTZQVDJTR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.45, ALogP 4.4, HBA 6, HBD 0, PSA 89.52, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: JKEJZYZZGUWMNB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 375.43, ALogP 3.94, HBA 6, HBD 0, PSA 89.52, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: XFQKGBVNAYRDKS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 439.52, ALogP 5.58, HBA 6, HBD 0, PSA 89.52, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ACGXKOXXJWJWLJ-WUUXXMBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 912.13, ALogP 1.56, HBA 10, HBD 9, PSA 270.94, QED 0.05
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: QTUXVJPACUPCQG-HUZBEKFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1081.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UKFQIMWHDWIVOT-MCDJICJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1059.3
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: YTDCVRAXKQUSGQ-MHFGADCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP receptor expressed in CHO-K1 cells after overnight incubation by beta counting method
Measurement: Ki = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1228.57
Compound (SMILES): CCCOc1ccc(C[C@@H](CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LRXGJOXZHIWAFZ-XVDLPIACSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 579.78, ALogP 7.75, HBA 3, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): CCCOc1ccc(C[C@H](CCc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LRXGJOXZHIWAFZ-MAWGWABVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in human HEK293 cells after 16 to 20 hrs by dual luciferase beta-galactosidase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 579.78, ALogP 7.75, HBA 3, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: JTPMAMSWVIIMJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 404.47, ALogP 3.7, HBA 7, HBD 0, PSA 92.76, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: TWTJJNZVFKUGMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 418.5, ALogP 3.7, HBA 7, HBD 0, PSA 92.76, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: AZGMAARRTGKISV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.51, ALogP 4.83, HBA 6, HBD 0, PSA 89.52, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: AOQZKMXSRQOYCY-QPJJXVBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 444.54, ALogP 4.21, HBA 7, HBD 0, PSA 92.76, QED 0.28
Compound (SMILES): CC(c1ccccc1)N1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: UEWFLTHFUANTRV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.53, ALogP 4.26, HBA 7, HBD 0, PSA 92.76, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: OXLJDKFZQGQUEQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 494.6, ALogP 5.36, HBA 7, HBD 0, PSA 92.76, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(SC(=S)N2CCN(Cc3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: HUOKYZDXWZSSBQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.4, ALogP 4.46, HBA 7, HBD 0, PSA 92.76, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=S)Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIKey: XULZCLWLNCEQIA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 474.61, ALogP 5, HBA 7, HBD 0, PSA 92.76, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: TZWYCIMHWJSLEB-LWCONMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta-opioid receptor expressed in CHOK1 cells after overnight incubation by scintillation proximity assay
Measurement: Ki = 4751 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1034.09
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: AAJCCATVSUSRCY-MDWZMJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 25 mins by Ellman's method
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 295.38, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCNCCC[n+]1c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc31)c1cc(N)ccc21.[Cl-].[Cl-]
InChIKey: BGWLYQZDNFIFRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 712.95, ALogP 7.2, HBA 6, HBD 6, PSA 135.9, QED 0.03
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIKey: NMKIHZILXGGHHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using 25 ug/mL of Poly(rA).p(dT) (12 to 18) as substrate after 30 mins by single point PCR assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 685.7, ALogP 8.68, HBA 8, HBD 4, PSA 92.36, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1nc(-c2ccccc2)c[nH]1
InChIKey: CHSADFYHBHZDPU-GUYCJALGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 350.42, ALogP 2.53, HBA 4, HBD 4, PSA 104.03, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3O)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: LCVXUFKGARHCPF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A kinase using PLK as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by immunofluorescence method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.31, ALogP 5.7, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Cc1ccc(C2(C(=O)N(C)Cc3cccs3)CC2)cc1
InChIKey: LDZFSHKFVOIAHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl) coumarin as substrate
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 285.41, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN(Cc1cccs1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: RDHPRHXSDFSWKG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.44, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(Cc1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: WECXXIXHKMZMPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl) coumarin as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.42, ALogP 3.2, HBA 2, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CC(C)(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: UVJHZUDYSGNXSW-OPMJLWCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498.58, ALogP 2.06, HBA 8, HBD 5, PSA 137.29, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: VKJYZOHVADWABC-TXKDOCKMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.55, ALogP 1.88, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): CCc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: XCMXDCFNSOJXGI-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.52, ALogP 1.32, HBA 8, HBD 5, PSA 137.29, QED 0.32
Compound (SMILES): Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: RYUGTJGWTQQEQV-AREVGRJGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.5, ALogP 1.07, HBA 8, HBD 5, PSA 137.29, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRWBPJPUNCXWHA-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2cccc(OCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SNLGAPNHYDFOJP-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BWVBGVJIPCDCGT-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.34, ALogP 0.2, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QTTGPCQMUZXLBI-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.34, ALogP -0.1, HBA 8, HBD 6, PSA 148.29, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SECXJIPBKZMDDF-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 420.34, ALogP -0.1, HBA 8, HBD 6, PSA 148.29, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RZCRYKBTIRFKTR-VBTGVMJWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.34, ALogP -0.1, HBA 8, HBD 6, PSA 148.29, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PZUKKHAOFDDMDG-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): Cc1cc(O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: WVGZFGBLAOTZSN-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 408.45, ALogP 0.32, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)c(C)c1
InChIKey: JDMDCYIKMZGDNP-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.48, ALogP 0.92, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1cccc(O)c1
InChIKey: NHXVMBUFLMKZJS-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.42, ALogP 0.01, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): Cc1cccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)c1
InChIKey: NVHIABZZZPHGEU-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 392.45, ALogP 0.61, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(C#N)cc1
InChIKey: UYGFLHJQPHZNCX-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.44, ALogP 0.17, HBA 8, HBD 5, PSA 151.85, QED 0.46
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(O)cc1
InChIKey: LZNSCJBZAOZHJT-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.42, ALogP 0.01, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): COc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: VOYFAOFWPPEKTF-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.45, ALogP 0.31, HBA 8, HBD 5, PSA 137.29, QED 0.44
Compound (SMILES): CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: RPUOXGAIOBWPQL-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 406.48, ALogP 0.86, HBA 7, HBD 5, PSA 128.06, QED 0.46
Compound (SMILES): Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: FEHGENIPHHWALU-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.45, ALogP 0.61, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(F)cc1
InChIKey: GNAMKLPRAQCNEK-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.42, ALogP 0.44, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: MPKSCXRJQWSUIH-KXBFYZLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.48, ALogP 3.15, HBA 4, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](c1nc(-c2ccccc2)c[nH]1)C(C)C
InChIKey: PDVXMTJMSOJRFG-UNMCSNQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 5198 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.53, ALogP 3.78, HBA 4, HBD 4, PSA 104.03, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccccc2)c[nH]1
InChIKey: KNGJDSQYQMFGQO-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 454.57, ALogP 4.37, HBA 4, HBD 4, PSA 104.03, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)Cc1nc(-c2ccccc2)c[nH]1
InChIKey: JDRDOXLSLNVJBH-IBGZPJMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.48, ALogP 2.93, HBA 4, HBD 3, PSA 95.24, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1nc(-c2ccccc2)c[nH]1)C(C)C
InChIKey: KGIDIAZLXYECSQ-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.53, ALogP 3.71, HBA 4, HBD 3, PSA 95.24, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: SKLKULTZZLQZDY-JXFKEZNVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.5, ALogP 3.49, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C(C)C)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: INAWPKIMIKVOKG-AVRDEDQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.56, ALogP 4.27, HBA 4, HBD 3, PSA 95.24, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: PVXLGFBXDRYJSA-LVXARBLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 468.6, ALogP 5.06, HBA 4, HBD 3, PSA 95.24, QED 0.34
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: XXFLXJPMJOKKNB-LVXARBLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to rat delta opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.63, ALogP 4.45, HBA 4, HBD 3, PSA 118.1, QED 0.32
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1cccc(C(=O)O)c1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: XXEIBHWGDHUTSL-FNZWTVRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 539.64, ALogP 4.15, HBA 5, HBD 4, PSA 155.4, QED 0.24
Compound (SMILES): COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIKey: QFNHIDANIVGXPE-FNZWTVRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat mu opioid receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 569.66, ALogP 4.16, HBA 6, HBD 4, PSA 164.63, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\CCCSC)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: HLHNWIOLRRCKAX-RYJGLGLWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 862.14, ALogP 3.26, HBA 15, HBD 4, PSA 196.3, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\CCCN(C)C)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WBDMEXWZCXEWGM-ISHVPQBTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 844.1, ALogP 3.16, HBA 15, HBD 3, PSA 187.51, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: CAGCEVDTTZJCHN-COMJDZGWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 802.06, ALogP 3.07, HBA 14, HBD 4, PSA 181.44, QED 0.28
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: QBYDJDSGARUEAH-VOWYRPGRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 816.04, ALogP 2.91, HBA 14, HBD 4, PSA 196.3, QED 0.26
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)C)N3C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WXAHYADQZARZEO-UTZFUXNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 787, ALogP 2.96, HBA 14, HBD 4, PSA 195.27, QED 0.28
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N\C(C)(C)C)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: NDKNVVACIYGWQY-GZXUFEOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830.07, ALogP 3.3, HBA 14, HBD 4, PSA 196.3, QED 0.27
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/c2ccc(OC)cc2)N3C)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: WLKGGVSOAWMXIY-WCXMYULTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 880.09, ALogP 3.84, HBA 15, HBD 4, PSA 205.53, QED 0.26
Compound (SMILES): CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]2N1C
InChIKey: APKMTGCPQZOYKW-FKRNFIPWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 788.03, ALogP 2.68, HBA 14, HBD 4, PSA 181.44, QED 0.28
Compound (SMILES): CC/N=C1\O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]2N1C
InChIKey: DLRVDRDTIAJMFM-YSXJMYCUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-BQ as substrate preincubated for 5 to 10 mins before substrate addition
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 772.97, ALogP 2.57, HBA 14, HBD 4, PSA 195.27, QED 0.28
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1
InChIKey: XTQACRIFOIASKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 255.32, ALogP 2.15, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
InChIKey: HEMGMIJDFOQHRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 345.45, ALogP 4.06, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: MXPXAYWSPXSFCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 308.39, ALogP 2.77, HBA 5, HBD 1, PSA 73.53, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: IPGCEACLSSMOTO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.79, ALogP 0.99, HBA 7, HBD 2, PSA 108.93, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3Br)c(CN)c(N)nc2n(C)c1=O
InChIKey: JGBNONXELAWFNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.24, ALogP 1.1, HBA 7, HBD 2, PSA 108.93, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: AGNXPCJOXZWVEM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 1.65, HBA 7, HBD 2, PSA 108.93, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(-c3cc(Cl)ccc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: PVBIBWAMBOYUKT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 380.24, ALogP 1.65, HBA 7, HBD 2, PSA 108.93, QED 0.7
Compound (SMILES): COc1ccc(F)cc1-c1c(CN)c(N)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HJWFQDWOWDPIBE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 0.49, HBA 8, HBD 2, PSA 118.16, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(-c3cc(F)ccc3Cl)c(CN)c(N)nc2n(C)c1=O
InChIKey: CWVMUGTZEHWAPH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.78, ALogP 1.13, HBA 7, HBD 2, PSA 108.93, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(-c3cc(F)ccc3Br)c(CN)c(N)nc2n(C)c1=O
InChIKey: PBOZNYRGRFQUIM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.23, ALogP 1.24, HBA 7, HBD 2, PSA 108.93, QED 0.66