lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: PAVGMVFHWIYGKG-PKLMIRHRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of full length N-terminal FLAG-tagged FAK expressed in baculovirus after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase WNK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYP7
Assay: Inhibition of WNK3
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal FLAG-tagged ASK1 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of N-terminal FLAG-tagged MEK5 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of C-terminal FLAG-tagged MEKK expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of N-terminal FLAG-tagged TTK expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Inhibition of MuSk
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of N-terminal FLAG-tagged TAK1 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal FLAG-tagged JNK1 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of C-terminal FLAG-tagged IKKbeta expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of N-terminal FLAG-tagged ERK1 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal FLAG-tagged p38alpha expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of N-terminal FLAG-tagged PLK1 expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal FLAG-tagged GSK3beta expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged B-raf expressed in baculovirus after 5 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 after 5 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full length N-terminal FLAG-tagged BMX expressed in baculovirus after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 19450 nM (pChEMBL 4.710000038146973)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-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 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8