lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-QGZVFWFLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-ZIAGYGMSSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KGLIPLIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-UONOGXRCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KBPBESRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: DZRQGNOLDZNGKA-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.62, ALogP 1.92, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(=O)[nH]c2)n1
InChIKey: ZRGWDDIDICLFTF-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.55, ALogP 0.33, HBA 10, HBD 3, PSA 163.09, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1
InChIKey: DDOGMZTWQKWDBQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 489.99, ALogP 1.69, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRNPLKNQEHSDHU-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.58, ALogP 1.35, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(C(F)(F)F)nc2)n1
InChIKey: POILOEPNLLDHRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 523.55, ALogP 2.06, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XXVQUOSJLYEXMX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.56, ALogP 0.44, HBA 12, HBD 2, PSA 165.24, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: HUIOREQGDCWTAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.56, ALogP 1.19, HBA 11, HBD 2, PSA 152.35, QED 0.48
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1
InChIKey: MLKLYQDMHYWKGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.54, ALogP 1.18, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1
InChIKey: OHZHBEQIRGURAO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: CASUOFRPUDPLQN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 316.36, ALogP 3.96, HBA 3, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](CO)C3)ccc1=O
InChIKey: LYHNSWOZRDSWLX-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 3.24, HBA 7, HBD 2, PSA 84.97, QED 0.52
Compound (SMILES): COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: JXDMCBSKXVYKEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.87, ALogP 3.99, HBA 6, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: ISYIJSJVYFOFPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.85, ALogP 4.02, HBA 6, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=c1[nH]c2ccc(Nc3nccc(Nc4ccccc4Cl)n3)cc2[nH]1
InChIKey: IHHQKCHZXRIDLL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 352.79, ALogP 3.79, HBA 5, HBD 4, PSA 98.49, QED 0.45
Compound (SMILES): COc1cc(Nc2nccc(Nc3ccccc3Cl)n2)ccc1C(=O)O
InChIKey: XWKGGYUMIFVAAX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.8, ALogP 4.32, HBA 6, HBD 3, PSA 96.37, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: XSPXJYVALVHTAJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 357.78, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIKey: RAOIIZFWMFAGEK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.4, HBA 6, HBD 3, PSA 110, QED 0.61
Compound (SMILES): Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1
InChIKey: GADYBZMYJCZJLX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein was exchanged into 100 mM Na/K phosphate (pH 7.4) via PD-10 columns (GE Healthcare Lifesciences; Piscataway, N.J.). A total of 18 aliquots (2.2 uL each) of the protein solution (125 uM) were injected into 200 μL of the inhibitor solution (10 uM) at 25° C. The ITC cell mixture was constantly stirred at 1000 rpm and recorded for 120 seconds between injections. Heat generation due to dilution (blank) was determined in a separate experiment by diluting protein into buffer. The corrected heat values were fitted using a nonlinear least square curve-fitting algorithm (Microcal Origin 7.0) to obtain the stoichiometry (n), binding constant (Ka, Kd).
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.8, ALogP 3.8, HBA 7, HBD 3, PSA 104.3, QED 0.49
Compound (SMILES): Fc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1Nc1ccccc1Cl
InChIKey: JGBVPRGLWQWHIG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.79, ALogP 3.94, HBA 7, HBD 3, PSA 104.3, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc(Nc2ccc(-c3nnn[nH]3)cc2)ncc1Cl
InChIKey: YQQWGLNBSUZDRG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine serum (FBS) (Invitrogen, US) at 37° C., 5% CO2. The cells were plated in 6 cm dishes at a density of 2x105 cells/dish. Cells were then treated with the compounds (0-10 uM); DMSO was used as a negative control and 0.5 uM VX-680 (Tozasertib) (Selleck Chemical LLC) was used as a positive control. Cells were harvested after 2 h of treatment and processed for SDS-PAGE and western blotting as described previously (Gizatullin et al., "The Aurora kinase inhibitor VX-680 induces endoreduplication and apoptosis preferentially in cells with compromised p53-dependent postmitotic checkpoint function" Cancer Res. (2006) 66 (15):7668-77). After electro-transfer onto nitrocellulose membranes, the membranes were blocked at room temperature for 1 h with TBS containing 5% (w/v) milk and then washed with a mixture of TBS containing 0.2% Tween 20 (Sigma). The membranes were then gently shaken at 4° C. overnight with anti-phospho histone H3 (Ser 10) antibody (9701, Cell Signaling), and anti-GAPDH monoclonal antibody (E10086CF, Covance) diluted in TBS containing 5% BSA. The membranes were then incubated with HRP conjugated anti-rabbit or anti-mouse IgG antibody (Jackson ImmunoResearch Lab.) at room temperature for 1 h followed by washing with Tween 20-PBS. The membranes were washed again with PBS and developed with the ECL system (PerkinElmer) as described previously (Berndt et al., "The Akt activation inhibitor TCN-P inhibits Akt phosphorylation by binding to the PH domain of Akt and blocking its recruitment to the plasma membrane." Cell Death Differ. (2010) 17(11):1795-804).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.25, ALogP 4.45, HBA 7, HBD 3, PSA 104.3, QED 0.46
Compound (SMILES): CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1
InChIKey: MOXXQFNQDDSJHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.4, ALogP 3.15, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DKDRRZIRAAABEN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vitro Aurora A Activity Assay (DiscoverX): Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v) DMSO, and 2.3 nM Aurora A Inhibitor was added to the mixture, and the reaction was initiated by the addition of 75 uM ATP and 2 mM peptide substrate. All kinetic assays were performed in 384-well plates using a Wallac Envision 2102 plate reader (Perkin Elmer).
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.95, ALogP 3.68, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: IUTUNANTVVQXCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: In Vitro Aurora A Activity Assay (DiscoverX): Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v) DMSO, and 2.3 nM Aurora A Inhibitor was added to the mixture, and the reaction was initiated by the addition of 75 uM ATP and 2 mM peptide substrate. All kinetic assays were performed in 384-well plates using a Wallac Envision 2102 plate reader (Perkin Elmer).
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 410.91, ALogP 3.91, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
InChIKey: UIAQHDUGAOFVJM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase using LRRASLG as substrate by Z-LYTE assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 350.33, ALogP 3.36, HBA 6, HBD 4, PSA 124.44, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: GCFQTXXNPYVOLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 398.43, ALogP 3.08, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: PIFFTSRNYNUHHY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human HT-29 cells assessed as intracellular pH change after 30 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.4, ALogP 2.69, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)c(C(F)(F)F)c1
InChIKey: AZBYJNPBRNIJSK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.39, ALogP 2.44, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): COCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: BKTAXDHHVZLQOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.37, ALogP 1.68, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): CCC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: VQGJOZLBMBECDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.38, ALogP 2.44, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: QMHRLXNEGYTSRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 7-methoxy-4-(trifluoromethyl)-coumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 2.05, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: QUNSHWVUJWWFTL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.5, ALogP 2, HBA 5, HBD 4, PSA 159.44, QED 0.37
Compound (SMILES): Cn1ccnc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: ZXZKBUDCPJISJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.41, ALogP 2.08, HBA 5, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): Cn1cncc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: UEDSNYYBBFEFCG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.41, ALogP 2.08, HBA 5, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: IHADGKOGTFHZIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): N#Cc1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)c1
InChIKey: WYKRFGYHTDMMFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): N#Cc1ccccc1C(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
InChIKey: REUPOOSGSYNYCY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.43, ALogP 3.22, HBA 4, HBD 3, PSA 123.07, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)cc1
InChIKey: TZUIJGLTRUKCJZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)NC(=N)N)cc3C(F)(F)F)CC2)c1
InChIKey: QGOFFPIIAILOFO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.51, ALogP 2.75, HBA 5, HBD 3, PSA 133.42, QED 0.44
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccncc3)CC2)c(C(F)(F)F)c1
InChIKey: JIIGIBJNCCBNQD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)c(C(F)(F)F)c1
InChIKey: GQLSQBMTTDVNKW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1
InChIKey: DFXNQXMRQVGHED-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.41, ALogP 2.74, HBA 4, HBD 3, PSA 112.17, QED 0.52
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(N)=O)cc3)CC2)c(C(F)(F)F)c1
InChIKey: IZNOPBBLCFPKHS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.44, ALogP 2.45, HBA 4, HBD 4, PSA 142.37, QED 0.41
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)nc3)CC2)c(C(F)(F)F)c1
InChIKey: RUPPNUAUXUYUMN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.41, ALogP 2.45, HBA 5, HBD 4, PSA 132.4, QED 0.43
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIKey: QSBOEASQKPQRPF-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.42, ALogP 3.35, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): N=C(N)NC(=O)c1ccc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1
InChIKey: VKFYSQSTERJHNR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.41, ALogP 3.49, HBA 3, HBD 3, PSA 99.28, QED 0.39
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C.O=C(O)C(=O)O
InChIKey: IIELZHYJYZBSGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated inositol phosphate release
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.12, HBA 3, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1F
InChIKey: WAIPUKHVRXNDDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 322.29, ALogP 3.24, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1
InChIKey: RIYCHKQKHFIRTQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 289.29, ALogP 3.08, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccc(O)cc3s2)cc1O
InChIKey: PJRMJIREEYPPSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 285.32, ALogP 3.25, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: UAEPBQTUPNIHHU-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at FLAG-tagged human ghrelin receptor Ser123:Thr mutant expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIKey: ABFIZLKSVSXUKS-MFVLPEOLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.97, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
InChIKey: MIQUEZGHEJGPJB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human U2OS cell lysate measured after 24 hrs by TRAP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: WVZWNOATQPTBMX-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 411.5, ALogP 3.74, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: AGSWJCGWRGCGSY-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 413.52, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: YUQQALDDDNMMOJ-PDGQHHTCSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 385.46, ALogP 3.2, HBA 4, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 5 to 60 mins by LC-MS/MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Nc1ncc(-c2cccnc2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: VNDDOAWIHYNTOI-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR assessed as EIF2AK2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.58, ALogP 5.74, HBA 5, HBD 1, PSA 72.11, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1
InChIKey: LIGGMBSSOOVGAE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin)
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 465.58, ALogP 5.08, HBA 6, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIKey: ZDMNFWRMUCKWCS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin)
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 385.49, ALogP 4.68, HBA 4, HBD 1, PSA 59.22, QED 0.56
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MTLMDZJUGDUTCP-PTGPVQHPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)-mediated H3K79 methylation by cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540.67, ALogP 2.25, HBA 10, HBD 5, PSA 163.68, QED 0.26
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
InChIKey: ROHQGHWNUHVBHY-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 554.7, ALogP 2.71, HBA 10, HBD 5, PSA 149.69, QED 0.24
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: GEJILRRXJVSBCM-TWBCTODHSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Competitive inhibition of human CARM1 using oligo-nucleosome as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of SAM
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.45, ALogP -0.98, HBA 11, HBD 5, PSA 168.64, QED 0.35
Compound (SMILES): O=C(c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
InChIKey: OTADGXGGNIAKDM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 mins measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 552.59, ALogP 7.14, HBA 5, HBD 4, PSA 115.73, QED 0.13
Compound (SMILES): NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VDSDQAGBQNPBFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 297.45, ALogP 4.04, HBA 3, HBD 2, PSA 50.94, QED 0.76