lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Displacement of [3H]LY341495 from rat mGluR8 expressed in BHK cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full-length recombinant human NAMPT (2 to 491 residues) expressed in Escherichia coli using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence based assay
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChIKey: PYVHLZLQVWXBDZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.29, ALogP 0.4, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Thioredoxin peroxidase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: O97161
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade. (Class of assay: confirmatory) [Related pubchem assays: 448 ]
Measurement: Potency = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Binding affinity to MUSK
Measurement: Kd = 1000 nM (pChEMBL 6)
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: Induction of calcium influx in HEK293 cells expressing human GLUK5 by FLIPR assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChIKey: PYVHLZLQVWXBDZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 276.29, ALogP 0.4, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to PDGFRA
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 E683A mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChIKey: PYVHLZLQVWXBDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 276.29, ALogP 0.4, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to PDGFRB
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 D399S mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Affinity Biochemical interaction: (Enzymatic assay) EUB0000604a MAPK3
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET
Measurement: Kd = 9.9 nM (pChEMBL 8)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 M686V mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 < 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Affinity Biochemical interaction: (Enzymatic assay) EUB0000604a MAPK1
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET M918T mutant
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 M686V mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a SGK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET(V804L)
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 D399S mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Cation channel sperm-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEC5
Assay: Inhibition of CatSper1 channel in human sperm assessed as decrease in sperm hyperactivity after 5 mins by computer-assisted sperm analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a PDK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET V804M mutant
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 E683A mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a CDK2
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding affinity to TAK1
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
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: 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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a GSK3A
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Binding affinity to TIE1
Measurement: Kd = 3200 nM (pChEMBL 5.5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Agonist activity at GluR3 expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a MAPK1
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluR4 expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a MAPK10
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to TRKB
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 D399S/M686V/I687A mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a MAPK14
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding affinity to TRKC
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 D399S/M686V/I687A mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a STK6
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Agonist activity at GluR1 E683A/M686V/I687A mutant expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a IKBKE
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
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 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q56UN5
Assay: Binding affinity to YSK4
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
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: Displacement of [3H]quisqualate from mGluR1 receptor expressed in BHK cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a TBK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain by KinomeScan kinase binding assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
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: Binding affinity to mGluR5 receptor expressed in BHK cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
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): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a PLK1
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1
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: Displacement of [3H]LY341495 from mGluR2 receptor expressed in BHK cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a MAP3K3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1
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: Displacement of [3H]LAP4 from mGluR4 receptor expressed in BHK cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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: 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 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Selectivity interaction (Kinase counterscreening (biochemical assay)) EUB0000604a MAP2K1
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 E255K mutant
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Activity at rat cloned iGluR1 expressed in human HEK293 cells by calcium imaging assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49