lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(N)ccc23)c1
InChIKey: LVRXFIZRHGNOHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 372.45, ALogP 1.93, HBA 7, HBD 3, PSA 113.24, QED 0.59
Compound (SMILES): CNc1ccc2c(Nc3cc(S(=O)(=O)NC)ccc3N(C)C)ncnc2c1
InChIKey: GSRJICYGMFRKNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.48, ALogP 2.39, HBA 7, HBD 3, PSA 99.25, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIKey: BWIUPWHYSIZHBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 445.55, ALogP 2.76, HBA 8, HBD 2, PSA 105.68, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIKey: QYAZLRALCQRFSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.63, ALogP 2.45, HBA 9, HBD 2, PSA 108.92, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIKey: KFBXNJYHMZCVDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 417.49, ALogP 2.36, HBA 8, HBD 2, PSA 105.68, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: NRHLZORMVVHHTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.45, ALogP 3.24, HBA 8, HBD 2, PSA 111.67, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
InChIKey: CBKNUIDRLNIWKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 472.45, ALogP 3.24, HBA 8, HBD 2, PSA 111.67, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)c(OC)c23)c1
InChIKey: POLFXEZBQNZFED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 502.47, ALogP 3.25, HBA 9, HBD 2, PSA 120.9, QED 0.45
Compound (SMILES): CCOc1cc2ncnc(Nc3cc(S(=O)(=O)NC)ccc3OCC(F)(F)F)c2cc1OC
InChIKey: FFLPSTMYRDDWDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.47, ALogP 3.63, HBA 8, HBD 2, PSA 111.67, QED 0.47
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC(C)C)c(OC)cc23)c1
InChIKey: PNEYRCXCZRJLTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.5, ALogP 4.02, HBA 8, HBD 2, PSA 111.67, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCOC)ccc23)c1
InChIKey: TUINBAPNAKPWHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.5, ALogP 3.64, HBA 8, HBD 2, PSA 111.67, QED 0.38
Compound (SMILES): CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1
InChIKey: BCPFKHJCHDHGPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from full length human TNNI3K expressed in baculovirus system incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.58, ALogP 3.32, HBA 9, HBD 2, PSA 114.91, QED 0.34
Compound (SMILES): Cc1ccccc1COc1cccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: YKKOKHMKPVINAP-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 63240 nM (pChEMBL 4.199999809265137)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): Cc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)c1
InChIKey: OCUNTXXSIMOHMT-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): Cc1ccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIKey: GOEIDMMZEHOANQ-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 45790 nM (pChEMBL 4.340000152587891)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1cc(O)c(O)c(O)c1
InChIKey: PUMOQUPGLKIUGL-KBKYJPHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 19570 nM (pChEMBL 4.710000038146973)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1)c1cc(O)c(O)c(O)c1
InChIKey: SSNCSACDGZVGDV-KBKYJPHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: RVOJHSVOMLDZSZ-KBKYJPHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 16260 nM (pChEMBL 4.789999961853027)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2F)c1)c1cc(O)c(O)c(O)c1
InChIKey: QLWWGGJJIOTRHB-FOKLQQMPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.37, ALogP 3.29, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc(F)c2)c1)c1cc(O)c(O)c(O)c1
InChIKey: XMAZKCYOJLPMPC-FOKLQQMPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.37, ALogP 3.29, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccc(F)cc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: OIVXGDPKKKEGBG-FOKLQQMPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.37, ALogP 3.29, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2Cl)c1)c1cc(O)c(O)c(O)c1
InChIKey: DQQGXZSLGMWSAU-FOKLQQMPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 412.83, ALogP 3.8, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc(Cl)c2)c1)c1cc(O)c(O)c(O)c1
InChIKey: CZIZPWRCTZWVNJ-FOKLQQMPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.83, ALogP 3.8, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1cc(O)c(O)c(O)c1
InChIKey: PLRYWGDTNMNKQE-FOKLQQMPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.83, ALogP 3.8, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIKey: SMYIYFVXEARSRX-VULFUBBASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 35220 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.49, ALogP 4.44, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): N#Cc1ccccc1COc1cccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: ANFJOPJQHMKWKX-WYMPLXKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 45380 nM (pChEMBL 4.340000152587891)
Descriptors: MW 403.39, ALogP 3.02, HBA 7, HBD 4, PSA 135.17, QED 0.28
Compound (SMILES): N#Cc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)c1
InChIKey: WYUCKYVJIKAOKY-WYMPLXKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 85260 nM (pChEMBL 4.070000171661377)
Descriptors: MW 403.39, ALogP 3.02, HBA 7, HBD 4, PSA 135.17, QED 0.28
Compound (SMILES): N#Cc1ccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIKey: ARNRCTPHJGGFIM-WYMPLXKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 69440 nM (pChEMBL 4.159999847412109)
Descriptors: MW 403.39, ALogP 3.02, HBA 7, HBD 4, PSA 135.17, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2cccc3ccccc23)c1)c1cc(O)c(O)c(O)c1
InChIKey: VUJKMDGLWXGPOQ-VULFUBBASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 428.44, ALogP 4.3, HBA 6, HBD 4, PSA 111.38, QED 0.21
Compound (SMILES): COc1ccccc1COc1cccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: BIEBLLTYOLFLOE-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 20520 nM (pChEMBL 4.690000057220459)
Descriptors: MW 408.41, ALogP 3.15, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): COc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)c1
InChIKey: AILOVLIRFJZYER-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 408.41, ALogP 3.15, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): COc1ccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIKey: DPQLSXSNCPBHPF-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 3.15, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: ADOQXHGHVDFPHA-WSDLNYQXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 22020 nM (pChEMBL 4.659999847412109)
Descriptors: MW 378.38, ALogP 3.15, HBA 6, HBD 4, PSA 111.38, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1cc(O)c(O)c(O)c1
InChIKey: CODAFGLBCMNABU-KBKYJPHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 15010 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2cccc(C(F)(F)F)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: MLWJMZADTOMSIY-KBKYJPHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 54720 nM (pChEMBL 4.260000228881836)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: CUERTSCVCSCXSN-KBKYJPHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 446.38, ALogP 4.17, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): N#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: ZAPKUFAISOEHRG-WYMPLXKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.39, ALogP 3.02, HBA 7, HBD 4, PSA 135.17, QED 0.28
Compound (SMILES): N#Cc1cccc(COc2ccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)cc2)c1
InChIKey: SSOVWUZJZQVWDV-WYMPLXKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 45760 nM (pChEMBL 4.340000152587891)
Descriptors: MW 403.39, ALogP 3.02, HBA 7, HBD 4, PSA 135.17, QED 0.28
Compound (SMILES): N#Cc1ccc(COc2ccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: NIMUINQYYPRZIE-WYMPLXKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 27740 nM (pChEMBL 4.559999942779541)
Descriptors: MW 403.39, ALogP 3.02, HBA 7, HBD 4, PSA 135.17, QED 0.28
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: SXWOWOJNVMSEBZ-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 32730 nM (pChEMBL 4.489999771118164)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 4, PSA 111.38, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: MYMROICWUIACIG-VULFUBBASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 40550 nM (pChEMBL 4.389999866485596)
Descriptors: MW 434.49, ALogP 4.44, HBA 6, HBD 4, PSA 111.38, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: MVBQXOONTVCICP-VULFUBBASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 20610 nM (pChEMBL 4.690000057220459)
Descriptors: MW 428.44, ALogP 4.3, HBA 6, HBD 4, PSA 111.38, QED 0.21
Compound (SMILES): COc1ccccc1COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: ICHPWBKFSPZRGH-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 408.41, ALogP 3.15, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): COc1cccc(COc2ccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)cc2)c1
InChIKey: BEXDMMNZSLPJSA-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.41, ALogP 3.15, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): COc1ccc(COc2ccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: CMKXJBPNEMQQOP-FSJBWODESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 3.15, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc2[nH]cnc2c1
InChIKey: MZXJNPLLWFTZFT-DHRITJCHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 3.91, HBA 4, HBD 2, PSA 79.37, QED 0.4
Compound (SMILES): COc1cccc(COc2cccc(/C=N/NC(=O)c3cc(O)cc(O)c3)c2)c1
InChIKey: AFNHGWXCFXDXFQ-YDZHTSKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 3, PSA 100.38, QED 0.42
Compound (SMILES): COc1cccc(COc2cccc(/C=N/NC(=O)c3ccc(O)c(O)c3)c2)c1
InChIKey: KHDATJWFNSDARL-YDZHTSKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 3, PSA 100.38, QED 0.32
Compound (SMILES): COc1cccc(COc2cccc(/C=N/NC(=O)c3cccc(O)c3)c2)c1
InChIKey: QOBHMOCGPDLJIC-OEAKJJBVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP 3.74, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): COc1cccc(COc2cccc(/C=N/NC(=O)c3ccc(O)cc3)c2)c1
InChIKey: XQTQGULQWWGVLS-OEAKJJBVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP 3.74, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): COc1cccc(COc2ccc(/C=N/NC(=O)c3cc(O)cc(O)c3)cc2)c1
InChIKey: WOZUAXOZGMABRZ-YDZHTSKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 3, PSA 100.38, QED 0.42
Compound (SMILES): COc1cccc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(O)c3)cc2)c1
InChIKey: IVKUHAAMCUTVNM-YDZHTSKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 25320 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.41, ALogP 3.45, HBA 6, HBD 3, PSA 100.38, QED 0.32
Compound (SMILES): COc1cccc(COc2ccc(/C=N/NC(=O)c3cccc(O)c3)cc2)c1
InChIKey: ZDCCUYRITDHQJU-OEAKJJBVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP 3.74, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): COc1cccc(COc2ccc(/C=N/NC(=O)c3ccc(O)cc3)cc2)c1
InChIKey: KEHDQRKISUDAIV-OEAKJJBVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.41, ALogP 3.74, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1cc(O)cc(O)c1
InChIKey: BBOQBAJIHZMURB-RPPGKUMJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.38, ALogP 4.46, HBA 5, HBD 3, PSA 91.15, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1ccc(O)c(O)c1
InChIKey: XFNCLYSLFPMQKX-RPPGKUMJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 430.38, ALogP 4.46, HBA 5, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1cccc(O)c1
InChIKey: QELZFXZSNXRIBX-LGJNPRDNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 4.75, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1ccc(O)cc1
InChIKey: LOCXZTGIDRNOOL-LGJNPRDNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 4.75, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1cc(O)cc(O)c1
InChIKey: ZNSZNGIZWKCULT-RPPGKUMJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.38, ALogP 4.46, HBA 5, HBD 3, PSA 91.15, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIKey: WAYZSZVOFONQIO-RPPGKUMJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 430.38, ALogP 4.46, HBA 5, HBD 3, PSA 91.15, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1cccc(O)c1
InChIKey: XHOIPSKQSJDGAJ-LGJNPRDNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 4.75, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1ccc(O)cc1
InChIKey: AWQFYOHDNCJZLE-LGJNPRDNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 4.75, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: KNZHUAFGWMRPPB-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of His-tagged full length human recombinant SPHK2 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingosine as substrate by ADP-quest assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.93, ALogP 4.91, HBA 3, HBD 3, PSA 69.56, QED 0.63
Compound (SMILES): c1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3[nH]ncc3c21
InChIKey: QPVVONUJDZMFFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length (His)6-tagged Pim-1 expressed in insect Sf21 cells using RSRHSSYPAGT as substrate measured for 30 mins by [gamma-33P]ATP-based kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.33, ALogP 4.83, HBA 1, HBD 3, PSA 60.26, QED 0.37
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Cc2ccc(F)c(F)c2)C(=O)NCC(F)(F)F)ccc1-c1cnc(C)o1
InChIKey: QHMXFHRVNFRKSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.51, ALogP 5.15, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3(Oc2ccc(F)c(Cl)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: IBXFWTUJQZVKBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.97, ALogP 5.55, HBA 8, HBD 1, PSA 95.43, QED 0.36
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(Cl)cccc3N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: RITFOVDXRPXLIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.96, ALogP 5.69, HBA 8, HBD 0, PSA 95.51, QED 0.31
Compound (SMILES): COc1cc(-c2nnc3n2CCCC32OCc3c(cccc3C(F)(F)F)N(CC(F)(F)F)C2=O)ccc1-c1cnc(C)o1
InChIKey: HCGIRXDLCPUVSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.51, ALogP 6.05, HBA 8, HBD 0, PSA 95.51, QED 0.26
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-AREMUKBSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): COc1cc(-c2nnc3n2CCC[C@@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIKey: TYZSJCRDLQKNAA-SANMLTNESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.5, ALogP 5.17, HBA 8, HBD 1, PSA 95.43, QED 0.35
Compound (SMILES): CNc1cccc(NCCc2cccc(NCc3ccccn3)n2)n1
InChIKey: JLHRJNDSTKFOBU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Abeta42 (unknown origin) aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.43, ALogP 3.18, HBA 6, HBD 3, PSA 74.76, QED 0.59
Compound (SMILES): CNc1cccc(NCCc2cccc(NCCc3ccccn3)n2)n1
InChIKey: MYVYZANVXKFLRU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Abeta42 (unknown origin) aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 3.22, HBA 6, HBD 3, PSA 74.76, QED 0.55
Compound (SMILES): CNc1cccc(NCCCc2cccc(NCCCc3ccccn3)n2)n1
InChIKey: RXKZDFLOELVUMP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Abeta42 (unknown origin) aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 376.51, ALogP 4, HBA 6, HBD 3, PSA 74.76, QED 0.44
Compound (SMILES): CNc1cccc(CCNc2cccc(NCCc3ccccn3)n2)n1
InChIKey: UBTKZTATSDDFNI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Abeta42 (unknown origin) aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 348.45, ALogP 3.22, HBA 6, HBD 3, PSA 74.76, QED 0.55
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: MFYYOSRTEYGZDL-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 584.89, ALogP 7.97, HBA 2, HBD 1, PSA 41.99, QED 0.23
Compound (SMILES): O[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
InChIKey: RAWCQYTUDGQHNY-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.85, ALogP 5.89, HBA 3, HBD 2, PSA 45.15, QED 0.39
Compound (SMILES): OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
InChIKey: JNNFZUXNUZEADM-IAXKEJLGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.88, ALogP 6.28, HBA 3, HBD 2, PSA 45.15, QED 0.34
Compound (SMILES): CC(=O)O[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
InChIKey: VIOPHOIUMHFWPZ-PKTZIBPZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 548.89, ALogP 6.46, HBA 4, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CO[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
InChIKey: MAEHMJITDBHYRU-YADHBBJMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.88, ALogP 6.55, HBA 3, HBD 1, PSA 34.15, QED 0.34
Compound (SMILES): O=C(CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
InChIKey: RBBUDHKIYUMXDH-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 518.86, ALogP 6.49, HBA 3, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): C[C@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: MFODWZAYFJIDRF-NYHFZMIOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.88, ALogP 5.35, HBA 3, HBD 2, PSA 45.15, QED 0.47
Compound (SMILES): C[C@@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: MFODWZAYFJIDRF-QRQCRPRQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.88, ALogP 5.35, HBA 3, HBD 2, PSA 45.15, QED 0.47
Compound (SMILES): OC[C@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: YJTBPEPAQZJTLG-IRLDBZIGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 8532 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468.88, ALogP 4.32, HBA 4, HBD 3, PSA 65.38, QED 0.43
Compound (SMILES): OC[C@@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: YJTBPEPAQZJTLG-UNMCSNQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 3097 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.88, ALogP 4.32, HBA 4, HBD 3, PSA 65.38, QED 0.43
Compound (SMILES): O[C@H](CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(F)(F)F
InChIKey: AVRHGGXYODBWMF-IRLDBZIGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.87, ALogP 6.11, HBA 4, HBD 2, PSA 54.38, QED 0.3
Compound (SMILES): OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
InChIKey: XBROGAQWWPPLOD-BVHINDKJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.89, ALogP 6.5, HBA 4, HBD 2, PSA 54.38, QED 0.26
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: RZZQOPUUGKMRNW-AOYPEHQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 595.5, ALogP 6.99, HBA 4, HBD 2, PSA 50.72, QED 0.22
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: RZZQOPUUGKMRNW-AZGAKELHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 595.5, ALogP 6.99, HBA 4, HBD 2, PSA 50.72, QED 0.22
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: NLHDRCOQUOAVMY-AJTFRIOCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 609.53, ALogP 7.38, HBA 4, HBD 2, PSA 50.72, QED 0.2
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: NLHDRCOQUOAVMY-WXVAWEFUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 609.53, ALogP 7.38, HBA 4, HBD 2, PSA 50.72, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1
InChIKey: KRQZKCUBBRESOC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 341.84, ALogP 5.34, HBA 2, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1
InChIKey: NASWQNORTUVZBP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 4.69, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): Cc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: WKGHKPMWSPQDRA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 321.42, ALogP 4.99, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Br)cc32)cc1
InChIKey: UPXQHUMKIYWZJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.29, ALogP 5.45, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): COc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: PLNLXMGWEROAFL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 337.42, ALogP 4.69, HBA 3, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(C#N)cc32)cc1
InChIKey: UWJRSAGGPZVVRE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 (unknown origin) assessed as inhibition of TECK-stimulated calcium mobilization preincubated for 10 mins followed by agonist addition measured for 90 sec by fluo-8 dye-based FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.4, ALogP 4.56, HBA 3, HBD 1, PSA 66.02, QED 0.76