lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Binding affinity to IKK-beta
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Binding affinity to IKK-epsilon
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Pyridoxal kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00764
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding affinity to INSR
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Phosphatidylethanolamine-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30086
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Binding affinity to INSRR
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: ATP-dependent 6-phosphofructokinase, platelet type (SINGLE PROTEIN), Homo sapiens
UniProt: Q01813
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to IRAK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Binding affinity to IRAK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JH1 catalytic domain JAK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JH1 catalytic domain JAK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JH1 catalytic domain of JAK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase N3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P5Z2
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to JNK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 (unknown origin)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Binding affinity to LATS1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 (unknown origin)
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Binding affinity to LATS2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
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 = 23245 nM (pChEMBL 4.630000114440918)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Effective concentration against GluR5 expressed in HEK293 cells
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to LIMK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human GluR6
Measurement: Ki = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: cAMP-dependent protein kinase catalytic subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P22612
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to LIMK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Effective concentration against human GluR6 expressed in HEK293 cells
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: 5'-AMP-activated protein kinase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54619
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Binding affinity to LKB1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Ability to bind to Ionotropic glutamate receptor kainate (kainate 2) was evaluated.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: 5'-AMP-activated protein kinase subunit gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGJ0
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Binding affinity to LTK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Ability to bind to Ionotropic glutamate receptor ionotropic kainate 3 was evaluated
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
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 = 3276 nM (pChEMBL 5.489999771118164)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Binding affinity to LYN
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonistic activity at mGlu1-alpha receptor expressed in CHO cells
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
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 = 6032 nM (pChEMBL 5.21999979019165)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Binding affinity to LZK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonistic activity at mGlu2 receptor expressed in CHO cells
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MAK (SINGLE PROTEIN), Homo sapiens
UniProt: P20794
Assay: Binding affinity to MAK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonistic activity at mGlu4a receptor expressed in CHO cells
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Binding affinity to MAP3K1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonistic activity at mGlu6 receptor expressed in CHO cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZN16
Assay: Binding affinity to MAP3K15
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate racemase (SINGLE PROTEIN), Lactobacillus fermentum
UniProt: Q03469
Assay: Inhibition towards glutamate racemase from Lactobacillus fermenti was determined and expressed as KI
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
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 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Binding affinity to MAP3K2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Compound was evaluated for the inhibitory activity against cloned Metabotropic glutamate receptor 1
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
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 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Binding affinity to MAP3K3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Compound was evaluated for the inhibitory activity against cloned Metabotropic glutamate receptor 5
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6R4
Assay: Binding affinity to MAP3K4
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Compound was evaluated for the inhibitory activity against cloned Metabotropic glutamate receptor 4
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: 26S proteasome regulatory subunit 6B (SINGLE PROTEIN), Homo sapiens
UniProt: P43686
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Binding affinity to MAP4K2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 1
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Binding affinity to MAP4K3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 5
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Binding affinity to MAPKAPK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Compound was tested for the inhibition of metabotropic glutamate receptor 2 (mGluR2).
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Binding affinity to MAPKAPK5
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 4
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Binding affinity to MARK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 6
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Binding affinity to MARK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Compound was tested for agonistic activity on rat dorsal root ganglion neurons (thought to express GluR5 receptors)
Measurement: EC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Uncharacterized protein FLJ45252 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZSR9
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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Binding affinity to MARK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR1a in rat
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Ras-related protein Rab-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P61026
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Binding affinity to MARK4
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR1a in rat
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Ras-related protein Rab-27A (SINGLE PROTEIN), Homo sapiens
UniProt: P51159
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Microtubule-associated serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H9
Assay: Binding affinity to MAST1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR1b in rat
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Ras-related protein Rab-6A (SINGLE PROTEIN), Homo sapiens
UniProt: P20340
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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR1c in rat
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49