lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIKey: NNXDIGHYPZHXTR-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to human recombinant 5HT1E receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha2C receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIKey: NNXDIGHYPZHXTR-ONEGZZNKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human recombinant 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to opioid mu receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic M2 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human recombinant 5HT5A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFRK
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to norepinephrine transporter
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5HT7 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human recombinant alpha1A adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human recombinant alpha1B adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human recombinant alpha1D adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human recombinant alpha2A adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human recombinant alpha2B adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human recombinant alpha2C adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human recombinant beta1 adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human recombinant beta2 adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to human recombinant beta3 adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human recombinant Dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant Dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant Dopamine D3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human recombinant Dopamine D4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human recombinant Dopamine D5 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human recombinant sigma1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human recombinant SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human recombinant NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 7694 nM (pChEMBL 5.110000133514404)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 3097 nM (pChEMBL 5.510000228881836)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1006 nM (pChEMBL 6)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67