lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: BDSNJLULQHPZHE-KUNQJQEJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.44, ALogP -2.5, HBA 10, HBD 7, PSA 164.12, QED 0.22
Compound (SMILES): OCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: JZEYDOMKWQQKCY-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.52, ALogP -1.33, HBA 10, HBD 7, PSA 164.12, QED 0.19
Compound (SMILES): Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NC3CCOCC3)nc21
InChIKey: QJTIXJPBVMBZGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.84, ALogP 3.24, HBA 6, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2)cc2cnc(NC3CCOCC3)nc21
InChIKey: QRRNCBGQEYKNJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.38, ALogP 2.85, HBA 7, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): Cn1c(=O)c(Oc2cccc(F)c2)cc2cnc(NC3CCOCC3)nc21
InChIKey: DTFPTUUNNFBXGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 370.38, ALogP 2.85, HBA 7, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: VJXNYZFUSWOVCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.38, ALogP 2.85, HBA 7, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): Cn1c(=O)c(Sc2ccccc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: SXTGUPPCGSPCRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.45, ALogP 3.21, HBA 7, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Cn1c(=O)c(Cc2ccccc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: MEQQGUQIYFTMKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.41, ALogP 2.65, HBA 6, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): Cn1c(=O)c(Cc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: CXVKBXOZBZAXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.4, ALogP 2.79, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): O=c1[nH]c2nc(NC3CCOCC3)ncc2cc1Oc1ccc(F)cc1F
InChIKey: GJWGTSBLEHCCCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.35, ALogP 2.98, HBA 6, HBD 2, PSA 89.13, QED 0.73
Compound (SMILES): CCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: XAMCPYSMGWIPDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.4, ALogP 3.47, HBA 7, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C1CC1
InChIKey: BJYSBGCEJCKTCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.41, ALogP 3.79, HBA 7, HBD 1, PSA 78.27, QED 0.68
Compound (SMILES): O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1CCCO
InChIKey: QGGZWYGKNAFHCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.43, ALogP 2.84, HBA 8, HBD 2, PSA 98.5, QED 0.59
Compound (SMILES): CS(=O)(=O)CCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: GQLMLWYYGKIBSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.49, ALogP 2.5, HBA 9, HBD 1, PSA 112.41, QED 0.55
Compound (SMILES): CS(=O)(=O)CCCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: JJBGSJULKAXNLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.52, ALogP 2.89, HBA 9, HBD 1, PSA 112.41, QED 0.51
Compound (SMILES): O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C1CCS(=O)(=O)CC1
InChIKey: NTUGSSWCMOUDCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.53, ALogP 3.2, HBA 9, HBD 1, PSA 112.41, QED 0.56
Compound (SMILES): CC(C)(O)Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: OEDPZABCSWCOMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.45, ALogP 3.22, HBA 8, HBD 2, PSA 98.5, QED 0.6
Compound (SMILES): O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1C[C@H](O)CO
InChIKey: JZCGVLKIOPIBJT-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.43, ALogP 1.81, HBA 9, HBD 3, PSA 118.73, QED 0.5
Compound (SMILES): N#CCn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: VMRGPSZYAXRWQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.38, ALogP 2.98, HBA 8, HBD 1, PSA 102.06, QED 0.69
Compound (SMILES): CN1CCN(c2cnc3cccc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: VRYPOQGMPUWCIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.43, ALogP 3.47, HBA 6, HBD 0, PSA 71.74, QED 0.5
Compound (SMILES): CN1CCN(c2cnc3cccc(OCc4cccc(C#N)c4)c3c2)CC1
InChIKey: HUZLNUCHKJNRHK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 358.44, ALogP 3.44, HBA 5, HBD 0, PSA 52.39, QED 0.72
Compound (SMILES): CN1CCN(c2cnc3cccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: KEKRLAUJHHXJNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.47, ALogP 2.66, HBA 8, HBD 0, PSA 105.88, QED 0.35
Compound (SMILES): CN1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: WWJRLPXUJXVCEF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 377.45, ALogP 3.51, HBA 6, HBD 1, PSA 74.54, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: BDEVKMQTDVHFEO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.46, ALogP 3.42, HBA 6, HBD 1, PSA 91.61, QED 0.52
Compound (SMILES): CN1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: ZVKVRFNKYPCBCE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.49, ALogP 2.7, HBA 7, HBD 1, PSA 108.68, QED 0.49
Compound (SMILES): CN1CCN(c2cnc3cccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)c3c2)CC1
InChIKey: CDUQEMNXQQKVTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.51, ALogP 3.53, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cnc3cccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: HGZZWWVTRBJNMP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 455.5, ALogP 2.61, HBA 7, HBD 1, PSA 125.75, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2cnc3cccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: HFFKSUPVECHKLW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.46, ALogP 3.46, HBA 6, HBD 2, PSA 120.71, QED 0.48
Compound (SMILES): CN1CCN(c2cnc3cccc(-c4ccc5ccccc5c4)c3c2)CC1
InChIKey: BXWKDQODKZWDDN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 353.47, ALogP 4.81, HBA 3, HBD 0, PSA 19.37, QED 0.52
Compound (SMILES): CN1CCN(c2cnc3cccc(-c4ccco4)c3c2)CC1
InChIKey: CMLHRRSJRJXSFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 3.25, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): CN1CCN(c2cnc3cccc(-c4cccs4)c3c2)CC1
InChIKey: QPJTXKKFDUZXEU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 309.44, ALogP 3.72, HBA 4, HBD 0, PSA 19.37, QED 0.72
Compound (SMILES): CN1CCN(c2cnc3cccc(-c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: UFFDJURAZSXLEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.41, ALogP 3.56, HBA 5, HBD 0, PSA 62.51, QED 0.53
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: JIYPGFPFAVEPFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.45, ALogP 4.53, HBA 6, HBD 1, PSA 74.54, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: ZZEMKNGVAQKWOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 459.47, ALogP 4.92, HBA 6, HBD 1, PSA 74.54, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: ATVYSSLBCVWONP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 531.54, ALogP 5.83, HBA 7, HBD 1, PSA 100.84, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCNCC4)cc23)c1
InChIKey: UVLXHPUXQLJCPN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 431.42, ALogP 4.18, HBA 6, HBD 2, PSA 83.33, QED 0.47
Compound (SMILES): CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1
InChIKey: IWKXKLWJBYQJSI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 439.49, ALogP 4.88, HBA 5, HBD 1, PSA 55.19, QED 0.61
Compound (SMILES): CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(O)c4)c3c2)CC1
InChIKey: XIAJPUZBOLDJSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.47, ALogP 4.71, HBA 5, HBD 2, PSA 51.63, QED 0.61
Compound (SMILES): CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc(F)cc4)c3c2)CC1
InChIKey: IDZBOTHMTANNKW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 5.15, HBA 4, HBD 1, PSA 31.4, QED 0.57
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(F)c4)c3c2)CC1
InChIKey: SSYJBMNQKJRSKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.44, ALogP 4.76, HBA 4, HBD 1, PSA 31.4, QED 0.62
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccnc4)c3c2)CC1
InChIKey: OOXGTQHTHWOWMP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.44, ALogP 4.01, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCCCC4)cc23)c1
InChIKey: HZFDTRRALNDGFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 430.43, ALogP 5.76, HBA 5, HBD 1, PSA 71.3, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCOCC4)cc23)c1
InChIKey: BSQKWFYUHAKXEJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 432.4, ALogP 4.61, HBA 6, HBD 1, PSA 80.53, QED 0.47
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: RPPZNCOJLMMRDV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 495.48, ALogP 3.71, HBA 7, HBD 1, PSA 108.68, QED 0.42
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: PCIBWDPKOCEITO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 446.43, ALogP 4.49, HBA 6, HBD 0, PSA 71.74, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(S(=O)(=O)C5CC5)CC4)cc23)c1
InChIKey: GDGPHVHMEDBAMH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 535.55, ALogP 4.39, HBA 7, HBD 1, PSA 108.68, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: HIFZVULWFVWUDR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 509.51, ALogP 3.86, HBA 7, HBD 1, PSA 108.68, QED 0.4
Compound (SMILES): CCOC(=O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: GQOXYCLMMCEMBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 517.51, ALogP 4.46, HBA 8, HBD 1, PSA 100.84, QED 0.27
Compound (SMILES): COC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: UBBKCLAVMPJRTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.45, ALogP 4.66, HBA 7, HBD 1, PSA 100.84, QED 0.41
Compound (SMILES): O=C(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: UCWHFHWEPQLGHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 489.45, ALogP 3.98, HBA 7, HBD 2, PSA 111.84, QED 0.38
Compound (SMILES): O=C1/C(=C/c2ccccc2)COc2ccccc21
InChIKey: TXRPREROCFYGHX-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 479.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 236.27, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)COc2ccc(Cl)cc21
InChIKey: QXEWRSADHJPWDV-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 31.82 nM (pChEMBL 7.5)
Descriptors: MW 305.16, ALogP 4.65, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)COc2cc(Cl)cc(Cl)c21
InChIKey: UIQYJGPNOQXFHB-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 13.03 nM (pChEMBL 7.880000114440918)
Descriptors: MW 339.61, ALogP 5.31, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OC)cc(OC)c3C2=O)cc1
InChIKey: LUFZBDDWHFDURP-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): O=C1/C(=C/c2ccccc2)COc2ccc(Cl)cc21
InChIKey: NCEBJFAQFWAWAC-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 331.11 nM (pChEMBL 6.480000019073486)
Descriptors: MW 270.72, ALogP 4, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): Nc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: KHKFPXNSDIXZPI-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 879.18 nM (pChEMBL 6.059999942779541)
Descriptors: MW 251.28, ALogP 2.93, HBA 3, HBD 1, PSA 52.32, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: YIOFKDNRFXPGIZ-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 293.32, ALogP 3.3, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cc(/C=C2\COc3ccccc3C2=O)ccc1O
InChIKey: OPNJSGOXSMZPTM-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 104.34 nM (pChEMBL 6.980000019073486)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)cc1O
InChIKey: AAXKYGHMWDRPPR-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 476.51 nM (pChEMBL 6.320000171661377)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)COc2ccccc21
InChIKey: FEXFMUQVKJRJMT-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 140.52 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.27, ALogP 2.76, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)COc2ccccc21
InChIKey: USOVCFQFKSDYBC-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 490.84 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.27, ALogP 2.96, HBA 5, HBD 1, PSA 89.67, QED 0.52
Compound (SMILES): Nc1cc(/C=C2\COc3ccccc3C2=O)ccc1O
InChIKey: ZIHNBSAQKASXAJ-YRNVUSSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 483.88 nM (pChEMBL 6.320000171661377)
Descriptors: MW 267.28, ALogP 2.63, HBA 4, HBD 2, PSA 72.55, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)c(O)c1
InChIKey: KTMCACCIWJNMOK-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): CS(=O)(=O)N1CCC(n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(NC4CCOCC4)nc32)CC1
InChIKey: ASOVUAMIHHQHJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.57, ALogP 3.05, HBA 9, HBD 1, PSA 115.65, QED 0.51
Compound (SMILES): CNc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: OZULYIIGBMRTMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 318.28, ALogP 2.44, HBA 6, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N[C@H]3CCOC3)nc21
InChIKey: OLSXDVFWIMYFGF-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.35, ALogP 2.6, HBA 7, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCC(C)(C)O)nc21
InChIKey: GEXRMYURKXTGJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 376.36, ALogP 2.58, HBA 7, HBD 2, PSA 89.27, QED 0.71
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(C)(C)CO)nc21
InChIKey: JKNVMEDXAYWIMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.36, ALogP 2.58, HBA 7, HBD 2, PSA 89.27, QED 0.71
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CO)CO)nc21
InChIKey: RUQQUIWSECIWQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.34, ALogP 1.16, HBA 8, HBD 3, PSA 109.5, QED 0.59
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCS(C)(=O)=O)nc21
InChIKey: IEXCFWHFWVDOIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 410.4, ALogP 1.86, HBA 8, HBD 1, PSA 103.18, QED 0.66
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1
InChIKey: QKDFZWOIJPKRGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.43, ALogP 2.82, HBA 7, HBD 1, PSA 89.35, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: QXBFECQVSFWIBC-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.4, ALogP 3.11, HBA 7, HBD 2, PSA 89.27, QED 0.7
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCS(=O)(=O)CC3)nc21
InChIKey: GJXDFKISKKIETP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.44, ALogP 2.39, HBA 8, HBD 1, PSA 103.18, QED 0.67
Compound (SMILES): COc1cccc(/C=C2\COc3ccccc3C2=O)c1OC
InChIKey: URQDRIOEPNTTQA-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.32, ALogP 3.36, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): COc1cc(/C=C2\COc3ccccc3C2=O)cc(OC)c1OC
InChIKey: HXKRMVAESHQPKO-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)c(OC)c1OC
InChIKey: XTTRJUWMNGKNCD-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2)coc2cc(Cl)cc(Cl)c12
InChIKey: ZFWVWKKUBBXGLT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 238.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.6, ALogP 5.34, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): COc1ccc(Cc2coc3ccccc3c2=O)cc1
InChIKey: XUJUOFWANDKTHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 21590 nM (pChEMBL 4.670000076293945)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=C1c2ccccc2OCC1Cc1ccccc1
InChIKey: JJBQBULNMXFPHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 58530 nM (pChEMBL 4.230000019073486)
Descriptors: MW 238.29, ALogP 3.12, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1c2ccccc2OCC1Cc1ccc(Cl)cc1
InChIKey: YJFXWVMIPDREFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 272.73, ALogP 3.77, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): O=C1c2cc(Cl)ccc2OCC1Cc1ccc(Cl)cc1
InChIKey: FECWNNQTGADNEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 307.18, ALogP 4.43, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): O=C1c2c(Cl)cc(Cl)cc2OCC1Cc1ccc(Cl)cc1
InChIKey: RRICXSUQKJIROQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 341.62, ALogP 5.08, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1cc(C)nc(NCc2ccc3cc(CNc4cc(C)cc(C)n4)ccc3c2)c1
InChIKey: SUFCBQGWQZMSJW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.54, ALogP 6.09, HBA 4, HBD 2, PSA 49.84, QED 0.41
Compound (SMILES): Cc1cc(N)nc(CCc2ccc3cc(CCc4cc(C)cc(N)n4)ccc3c2)c1
InChIKey: GMLDOJCIZDOHGB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.54, ALogP 4.98, HBA 4, HBD 2, PSA 77.82, QED 0.48
Compound (SMILES): Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)cc(N)n4)cc3c2)c1
InChIKey: WCIIKIQZIVHSNB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 396.54, ALogP 4.98, HBA 4, HBD 2, PSA 77.82, QED 0.48
Compound (SMILES): Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)nc(N)c4)cc3c2)c1
InChIKey: XXMPLULFWRVARL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.54, ALogP 4.98, HBA 4, HBD 2, PSA 77.82, QED 0.48
Compound (SMILES): Cc1cc(N)nc(CCc2ccc(CCc3cc(C)cc(N)n3)cc2)c1
InChIKey: AYUYENSLGNCAKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2ccc(CCc3cc(C)nc(N)c3)cc2)c1
InChIKey: IKWCDRYKIHJFFS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: GBBKOTDCCCGYNX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)cc(N)n1
InChIKey: JDKRUIIAFSZTTE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): NC(=O)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: PJSFXHFHJMXWMG-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 469.54, ALogP 3.04, HBA 5, HBD 2, PSA 107.18, QED 0.35
Compound (SMILES): CN(C)C(=O)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: LMJOYWXDKGLMEB-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 497.6, ALogP 3.64, HBA 5, HBD 1, PSA 84.4, QED 0.34
Compound (SMILES): CC(C)(C)[Si](OCCNC(=O)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O)(c1ccccc1)c1ccccc1
InChIKey: DCTPWOAYWKVIJD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 752
Compound (SMILES): CCOC(=O)CCNC(=O)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: WYVITPRFYJWSHW-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 569.66, ALogP 3.62, HBA 7, HBD 2, PSA 119.49, QED 0.18
Compound (SMILES): CN(C)CCNC(=O)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: ZTLXPLRDDVWBCS-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 540.66, ALogP 3.23, HBA 6, HBD 2, PSA 96.43, QED 0.25
Compound (SMILES): O=C(C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O)N1CCOCC1
InChIKey: RTIQKIJXOOXZKV-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 539.63, ALogP 3.41, HBA 6, HBD 1, PSA 93.63, QED 0.31
Compound (SMILES): COCCNC(=O)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: PZVUUSCAOBTXDB-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.62, ALogP 3.31, HBA 6, HBD 2, PSA 102.42, QED 0.21
Compound (SMILES): CN1CCN(C(=O)C(CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)Cn2ccc(=O)[nH]c2=O)CC1
InChIKey: QSBURRKLBHKRBM-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 552.68, ALogP 3.33, HBA 6, HBD 1, PSA 87.64, QED 0.31
Compound (SMILES): O=C(NCCO)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: POOIRAMVDDLAIT-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.59, ALogP 2.66, HBA 6, HBD 3, PSA 113.42, QED 0.25
Compound (SMILES): O=C(O)CCNC(=O)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: CAAAUGRIUXVOFU-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 541.6, ALogP 3.14, HBA 6, HBD 3, PSA 130.49, QED 0.22
Compound (SMILES): CC(C)(C)[Si](OCCC(Cn1ccc(=O)[nH]c1=O)C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: MJXBBKMQHJAIBH-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.61
Compound (SMILES): CC(C)(C)[Si](OCCC(Cn1ccc(=O)[nH]c1=O)C(N)=O)(c1ccccc1)c1ccccc1
InChIKey: RZIYHRPKAXHORY-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.63
Compound (SMILES): CNC(=O)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cn1ccc(=O)[nH]c1=O
InChIKey: JKRAHAJEAJOCTD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 479.65
Compound (SMILES): CCNC(=O)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cn1ccc(=O)[nH]c1=O
InChIKey: TZBRPYMFIGWWLC-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.68
Compound (SMILES): CCN(CC)C(=O)C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Cn1ccc(=O)[nH]c1=O
InChIKey: LQSYOWORSLIESM-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 521.73
Compound (SMILES): CC(C)(C)[Si](OCCC(Cn1ccc(=O)[nH]c1=O)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RSRLOCPTHLYGGF-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 668.87
Compound (SMILES): O=C(OCc1ccccc1)OCC(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: YQRXKYVYZVIRDI-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 589.69, ALogP 5.48, HBA 7, HBD 2, PSA 102.42, QED 0.14
Compound (SMILES): O=C(O)C(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: MXSMLNZOFUZNJN-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.54, ALogP 3.21, HBA 5, HBD 3, PSA 104.19, QED 0.31
Compound (SMILES): NC(=O)C(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: RJBVEDXCHUCDFX-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase by spectrophotometric analysis
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 468.56, ALogP 2.61, HBA 5, HBD 3, PSA 109.98, QED 0.31
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccoc3)cc2)c1
InChIKey: UTGFLDBPSATYCR-SSDVNMTOSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis outer protein H expressed in Escherichia coli after 15 to 20 mins
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.31, ALogP 4.72, HBA 4, HBD 2, PSA 92.26, QED 0.34