lovingscience/chembl-v37-raw-activities huggingface dataset:
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 62170 nM (pChEMBL 4.210000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 68550 nM (pChEMBL 4.159999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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#Cc1ccc(COc2cccc(/C=N/NC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIKey: ARNRCTPHJGGFIM-WYMPLXKRSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 35110 nM (pChEMBL 4.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 40580 nM (pChEMBL 4.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 19530 nM (pChEMBL 4.710000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 28510 nM (pChEMBL 4.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 15080 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 23830 nM (pChEMBL 4.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 15640 nM (pChEMBL 4.809999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 44540 nM (pChEMBL 4.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 22590 nM (pChEMBL 4.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 17790 nM (pChEMBL 4.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 43280 nM (pChEMBL 4.360000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 30230 nM (pChEMBL 4.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 26620 nM (pChEMBL 4.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 10150 nM (pChEMBL 4.989999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of His-tagged full length human recombinant SPHK1 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingosine as substrate by ADP-quest assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length GST-tagged Pim-2 expressed in Escherichia coli using RSRHSSYPAGT as substrate measured for 30 mins by [gamma-33P]ATP-based kinase assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 296.33, ALogP 4.83, HBA 1, HBD 3, PSA 60.26, QED 0.37
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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-UNMCSNQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 CETP in human whole plasma assessed as reduction in [3H]cholesteryl ester transfer from [3H]CE-HDL to LDL/VLDL
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
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: Inhibition of CCR9-mediated chemotaxis in human MOLT4 cells preincubated for 10 mins followed by TECK addition in presence of 0.1% BSA measured after 2 hrs
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
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)cc3ncc(Cl)cc32)cc1
InChIKey: WADFCGOZQFPMDL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Inhibition of CCR9-mediated chemotaxis in human MOLT4 cells preincubated for 10 mins followed by TECK addition in presence of 0.1% BSA measured after 2 hrs
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cnc(Cl)cc32)cc1
InChIKey: NHZQDTCLKCVWKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Inhibition of CCR9-mediated chemotaxis in human MOLT4 cells preincubated for 10 mins followed by TECK addition in presence of 0.1% BSA measured after 2 hrs
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cc(Cl)ncc32)cc1
InChIKey: ARCHGMQDESJEIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Inhibition of CCR9-mediated chemotaxis in human MOLT4 cells preincubated for 10 mins followed by TECK addition in presence of 0.1% BSA measured after 2 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.83, ALogP 4.73, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): COCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ncc(Cl)cc32)cc1
InChIKey: PZCBWBPVRSFDET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Inhibition of CCR9-mediated chemotaxis in human MOLT4 cells preincubated for 10 mins followed by TECK addition in presence of 0.1% BSA measured after 2 hrs
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.85, ALogP 4.36, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): O=C(O)c1cc2ncc(Cl)cc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: HFVXRVDWIOTTNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Inhibition of CCR9-mediated chemotaxis in human MOLT4 cells preincubated for 10 mins followed by TECK addition in presence of 0.1% BSA measured after 2 hrs
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 354.71, ALogP 4.46, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): CC1(c2ccc(Cn3c(C(=O)O)cc4ncc(Cl)cc43)cc2)CCOCC1
InChIKey: UFUQPNSWYADFPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Inhibition of CCR9-mediated chemotaxis in human MOLT4 cells preincubated for 10 mins followed by TECK addition in presence of 0.1% BSA measured after 2 hrs
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.86, ALogP 4.5, HBA 4, HBD 1, PSA 64.35, QED 0.72
Compound (SMILES): NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCO
InChIKey: SDTXZRMORPGVBY-UMSPYCQHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 303.36, ALogP 1.15, HBA 5, HBD 3, PSA 101.37, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCCO
InChIKey: IKAXKGNBVUEIGG-AULYBMBSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 317.39, ALogP 1.54, HBA 5, HBD 3, PSA 101.37, QED 0.78
Compound (SMILES): C[C@@H](O)Cn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: IOFFEHYHGWZSAF-NQBHXWOUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.39, ALogP 1.53, HBA 5, HBD 3, PSA 101.37, QED 0.8
Compound (SMILES): CNCCn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: JJSWBDODYQEHNP-AULYBMBSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.41, ALogP 1.37, HBA 5, HBD 3, PSA 93.17, QED 0.78
Compound (SMILES): NCCCn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1
InChIKey: XJERPGWSYRLFFC-AULYBMBSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 316.41, ALogP 1.5, HBA 5, HBD 3, PSA 107.16, QED 0.78
Compound (SMILES): CNCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: QLSPDZMEKDDYAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.39, ALogP 0.82, HBA 5, HBD 3, PSA 84.97, QED 0.76
Compound (SMILES): NCCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: SQNUVKZRLAKKTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using tyrosine 6 peptide as substrate by z'-lyte assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 301.39, ALogP 0.95, HBA 5, HBD 3, PSA 98.96, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1
InChIKey: YVXYHNKIOFSFMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 578.76, ALogP 6.89, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HPXXLUZXJROKDE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 474.58, ALogP 5.61, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: ABGSQZNDZKUGFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.61, ALogP 5.91, HBA 5, HBD 1, PSA 89.26, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: IZUIATOTLFSJAY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 516.66, ALogP 6.73, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)cc(C(C)(C)C)c1
InChIKey: JPKKWLFMDKVIIR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 530.69, ALogP 6.9, HBA 5, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: NXKQRFWEULRAST-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 559.73, ALogP 6.75, HBA 5, HBD 1, PSA 92.5, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(N)=O)cc2)cc(C(C)(C)C)c1
InChIKey: HWWFGHULORSBIK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 495.62, ALogP 6.6, HBA 4, HBD 2, PSA 98.21, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIKey: DXGJLPTZLVIFFO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 523.68, ALogP 7.2, HBA 4, HBD 1, PSA 75.43, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(C(=O)N3CCOCC3)cc2)cc(C(C)(C)C)c1
InChIKey: ZMMNTCYSNDWLJU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki > 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 565.71, ALogP 6.97, HBA 5, HBD 1, PSA 84.66, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)nn3-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ATUFTIJKMARLNY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 528.67, ALogP 6.66, HBA 5, HBD 1, PSA 89.26, QED 0.31
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(F)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BUPWRVZPJSKPGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(Cl)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: GAYLOFFMHJGQGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(Br)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: MWFZYQUTLKJXCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2ccc(I)cc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: ONFDAKKUFGLFCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(F)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: IBUMFGNXKGSINW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(Cl)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: PRFJYQRGYKAFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(Br)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BZDICMOFJNLEFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2cccc(I)c2)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: NKAJUTFUNHKPHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2F)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: XDLMBKSOZBNSJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.57, ALogP 5.29, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: JNTCDPCWBMWYSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 482.02, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.33
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2Br)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: BINQFCRFCWOLJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 526.47, ALogP 5.92, HBA 5, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(CCN(CCCc2ccccc2I)CCc2ccc3c(c2)OCO3)cc1OC
InChIKey: RNRJJFLLKJWVTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.47, ALogP 5.76, HBA 5, HBD 0, PSA 40.16, QED 0.26
Compound (SMILES): N#CCCN(CCC#N)c1ccc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)cc1
InChIKey: USLVVQDIRKDBSF-HKWRFOASSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJX7
Assay: Inhibition of mouse recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate after 15 mins by PAGE method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 493.5, ALogP 2.44, HBA 8, HBD 2, PSA 175.16, QED 0.39
Compound (SMILES): COc1cc(/N=N/N2CCOCC2)cc(OC)c1OC
InChIKey: IVZUBGWQAZOFCM-CCEZHUSRSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADPH measured after 2 mins by spectrofluorometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 2.04, HBA 6, HBD 0, PSA 64.88, QED 0.77
Compound (SMILES): Brc1ccc(/N=N/N2CCOCC2)cc1
InChIKey: OBFKJDUASYMKGA-OUKQBFOZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in Escherichia coli DH5aplha cells assessed as O-deethylation of ethoxyresorufin in presence of NADPH measured after 2 mins by spectrofluorometric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.13, ALogP 2.78, HBA 3, HBD 0, PSA 37.19, QED 0.77
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C/CN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: SBBYIMLVDJCKGK-CMDGGOBGSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 644.65, ALogP 7.09, HBA 5, HBD 2, PSA 88.1, QED 0.14
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCC#CCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: QVKMDRUNJHXGND-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 642.64, ALogP 6.54, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c1
InChIKey: JMPKDJGMMZUDBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 638.61, ALogP 7.5, HBA 5, HBD 2, PSA 88.1, QED 0.18
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CCN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c1
InChIKey: HCAQPWPAUIJXRT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 652.63, ALogP 7.54, HBA 5, HBD 2, PSA 88.1, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1
InChIKey: JDMOAMFFFMHAGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 666.66, ALogP 7.85, HBA 5, HBD 2, PSA 88.1, QED 0.16
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIKey: HITJSXNGOCIANZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 666.62, ALogP 7.18, HBA 6, HBD 2, PSA 105.17, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1
InChIKey: ITSLAZZKGMATKG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 680.64, ALogP 7.49, HBA 6, HBD 2, PSA 105.17, QED 0.12
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(OC)c1
InChIKey: VIBZMEWMIKJKPT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 696.64, ALogP 7.19, HBA 7, HBD 2, PSA 114.4, QED 0.12