lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NCCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccc(O)cc24)C(=O)NC3=O)c1
InChIKey: LEYXUJRWIINYEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.5, ALogP 1.92, HBA 6, HBD 6, PSA 166.41, QED 0.17
Compound (SMILES): Cc1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1
InChIKey: PDEQZKMFUXKNAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.3, ALogP 4.27, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1
InChIKey: PYJKVBOUWSBRRD-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 498.59, ALogP 4.89, HBA 7, HBD 1, PSA 78.24, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: VSWFPIQYOVAVEO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.33, ALogP 4.6, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: FPNJKKHDVWOLJA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.36, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CC(C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: LYMSWBFVESOLER-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 356.33, ALogP 3.14, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: NKGJZNRUAGQIRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 3417 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CCOc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: CAIHJQODXVKKJZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 12856 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.29, ALogP 2.98, HBA 6, HBD 3, PSA 100.13, QED 0.69
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O
InChIKey: XDDLRMCIDZLHNL-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.4, ALogP 3.92, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN(C)C)CC2
InChIKey: GSURAMUGDNSWKE-PTNGSMBKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.44, ALogP 2.51, HBA 3, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: XXIXMDMFIRXCSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 5.06, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: LVSGZPVWALHPET-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 70380 nM (pChEMBL 4.150000095367432)
Descriptors: MW 352.44, ALogP 4.87, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): COc1ccc(C(=O)O)c(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIKey: ZMJNJLQDXWPIAF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.44, ALogP 3.57, HBA 5, HBD 3, PSA 88.76, QED 0.54
Compound (SMILES): O=C(O)c1cccc(Cn2c(C(=O)O)c(CCO)c3ccccc32)c1
InChIKey: RPRXIFUWBUBJGD-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.35, ALogP 2.62, HBA 4, HBD 3, PSA 99.76, QED 0.64
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O
InChIKey: CEIFOMPAGWECHH-GNAFDRTKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.97, ALogP 2.04, HBA 8, HBD 2, PSA 98.42, QED 0.57
Compound (SMILES): CCOCCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIKey: IIJBHQUEKHPCJL-VQIWEWKSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.02, ALogP 3.09, HBA 8, HBD 1, PSA 87.42, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12
InChIKey: NTIFEVGVXWYYHK-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 expressed in insect Sf9 membranes
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): O=C(c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1
InChIKey: ZFXQUUUELIZMGT-UGKGYDQZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 expressed in insect Sf9 membranes
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.56, ALogP 4.47, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4nc(C)no4)cc(C)nc23)c(C)c1
InChIKey: GMNIAWVWEHSPJB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.44, ALogP 3.63, HBA 8, HBD 1, PSA 90.37, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: FYZPCUXRTDXRBF-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 376.37, ALogP 0.68, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4[nH]cnc4c3)NC(=O)NC1=O)C2
InChIKey: JXDVPBBUPYQRGT-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 416.4, ALogP 0.55, HBA 6, HBD 3, PSA 129.31, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): Cc1nccnc1NC(=O)Cc1cccc2ccccc12
InChIKey: IDTKOQHMJHXWTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 3.12, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12
InChIKey: GOPWYMQLDSLIRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.36, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COC(=O)c1cscc1NC(=O)Cc1cccc2ccccc12
InChIKey: TYOBDVZTZRJMQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1
InChIKey: KSNWNYMPRFXGCG-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 449.64, ALogP 4.76, HBA 5, HBD 1, PSA 71.11, QED 0.33
Compound (SMILES): CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1
InChIKey: OMOOZFHRPVGVEX-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Non-competitive inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C by Dixon plot analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.74, ALogP 6.32, HBA 5, HBD 1, PSA 71.11, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIKey: BCRCHZYRKRPLSJ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.52, ALogP 3.18, HBA 6, HBD 4, PSA 109.14, QED 0.52
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc(N)c3)sc12
InChIKey: KQSPUGNLKRGKDL-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.48, ALogP 2.81, HBA 6, HBD 4, PSA 106.06, QED 0.53
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIKey: MQWBJIJVZIBFME-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.54, ALogP 2.93, HBA 6, HBD 3, PSA 100.35, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cn1
InChIKey: OQLWIFUGUHGCFO-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.48, ALogP 2.63, HBA 7, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: CJUKTJXWIFOPJJ-FOCLMDBBSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 492.56, ALogP 6.78, HBA 7, HBD 0, PSA 90.92, QED 0.11
Compound (SMILES): Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)cc1
InChIKey: CDTBUKVBQVDVBD-SAPNQHFASA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 482.01, ALogP 7.52, HBA 5, HBD 0, PSA 47.78, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(Cl)c1
InChIKey: DUZGZLCGDSTNRQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.91, ALogP 4.43, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CSCCc1c(C(=O)O)n(Cc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: YHIFIQSFUSBKEZ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.44, ALogP 3.99, HBA 4, HBD 2, PSA 79.53, QED 0.66
Compound (SMILES): O=C(O)Cc1c(C(=O)O)n(Cc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: CWUWJMHHVJSCEO-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.33, ALogP 2.71, HBA 4, HBD 3, PSA 116.83, QED 0.63
Compound (SMILES): O=C(O)c1c(CCS)c2ccccc2n1-c1ccccc1
InChIKey: BEQUXWWHJBCNQK-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 297.38, ALogP 3.8, HBA 3, HBD 2, PSA 42.23, QED 0.72
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O
InChIKey: PTLFTQBDSOOAHO-VEIFNGETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 403.89, ALogP 2.89, HBA 6, HBD 1, PSA 69.08, QED 0.73
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c1=O
InChIKey: OBHWTKJSWUHVHS-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.45, ALogP 2.11, HBA 7, HBD 1, PSA 92.87, QED 0.73
Compound (SMILES): Cl.O=C(c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1
InChIKey: YIPMASQTIFKNNK-CQERKEQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.56, ALogP 4.47, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): CCN(Cc1nc(C)no1)c1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: MFLCCPMKMSCQMJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.49, ALogP 4.05, HBA 8, HBD 0, PSA 81.58, QED 0.48
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC(C)c4nc(C)no4)cc(C)nc23)c(C)c1
InChIKey: OHUCVTVUOWVHLG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.46, ALogP 4.19, HBA 8, HBD 1, PSA 90.37, QED 0.54
Compound (SMILES): CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: SISZTYKGUNKWOD-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 501.59, ALogP 1.42, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: PYTXPVHJIDYQEO-RUZDIDTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 459.51, ALogP 0.69, HBA 6, HBD 3, PSA 103.01, QED 0.46
Compound (SMILES): Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: VABBNZZMPROWAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): COC(=O)c1n[nH]cc1NC(=O)Cc1cccc2ccccc12
InChIKey: YDBPIRPSGIJXSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.32, ALogP 2.53, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)c1cnccc1NC(=O)Cc1cccc2ccccc12
InChIKey: SXKHEFOJRJSMLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nnco1
InChIKey: ROLXVDFEIIZXAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.39, ALogP 4.13, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N(CCCN(C)C)OCc1ccccc1.Cl.Cl
InChIKey: BXXFVSMXKFQNKD-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 405.63, ALogP 4.76, HBA 4, HBD 1, PSA 58.8, QED 0.3
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccncc3)sc12
InChIKey: BFNCPOVPMNPESI-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.45, ALogP 2.62, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)c(F)c3)sc12
InChIKey: GTJMIQXXZXFGFE-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.44, ALogP 3.5, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIKey: WVIBVXYNASVWTL-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.6, ALogP 2.48, HBA 7, HBD 3, PSA 117.42, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIKey: UTKKSDFXHDNITF-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.6, ALogP 2.48, HBA 7, HBD 3, PSA 117.42, QED 0.52
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1
InChIKey: HDPZGEIGUACCAU-ISLYRVAYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 461.59, ALogP 7.18, HBA 5, HBD 0, PSA 47.78, QED 0.2
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(Cl)c1
InChIKey: FWKSHHMZTDAQKB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.91, ALogP 4.43, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: BAKBLSHZEWKOBG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.91, ALogP 4.43, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(O)c1cccc(-n2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIKey: HQQONYRIGPJMCN-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 341.39, ALogP 3.5, HBA 4, HBD 3, PSA 79.53, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2ncn(C)c(=O)c21.Cl
InChIKey: QYFPABITTUFHKR-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.47, ALogP 2.55, HBA 6, HBD 1, PSA 69.08, QED 0.75
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIKey: BOORBUQYHNXORT-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.46, ALogP 1.97, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): CCC(Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1
InChIKey: VKHVAUKFLBBZFJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.49, ALogP 4.58, HBA 8, HBD 1, PSA 90.37, QED 0.5
Compound (SMILES): CC[C@@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1
InChIKey: VKHVAUKFLBBZFJ-GOSISDBHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 4.58, HBA 8, HBD 1, PSA 90.37, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: ATUIUMZYBUFUGD-HHHXNRCGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 487.56, ALogP 1.56, HBA 6, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C=N/O)cc3)NC(=O)NC1=O)C2
InChIKey: ADTUKIIOXCSSRZ-NYNQOQISSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 418.41, ALogP 1.09, HBA 6, HBD 3, PSA 120.33, QED 0.23
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: JPUYPWPBMDSISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 387.35, ALogP 2.75, HBA 8, HBD 2, PSA 112.13, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(C(=O)O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: NDUDLSAXSTVEQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-n1ccnc1
InChIKey: YAMORCRLQFAZCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 333.42, ALogP 4.27, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1cc[nH]n1
InChIKey: RAIUWRMGPSZDJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nc[nH]n1
InChIKey: FKBQPAXZYUEULP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 334.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N(O)CCCN(C)C.Cl.Cl
InChIKey: RFCLPMIMICSKFW-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.5, ALogP 3.01, HBA 4, HBD 2, PSA 69.8, QED 0.29
Compound (SMILES): CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIKey: UQYKWIINPVRQLB-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 464.67, ALogP 4.91, HBA 4, HBD 1, PSA 67.87, QED 0.24
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccnc3)sc12
InChIKey: JMOTYSUHSWRMJS-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.45, ALogP 2.62, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: CXBCJDYMIUQXNZ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.46, ALogP 3.23, HBA 5, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2sc(-c3ccc(Cl)cc3)cc12
InChIKey: LHCASPWRCWJWRI-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4582 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.91, ALogP 3.88, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2nc(-c3ccc(Cl)cc3)sc12
InChIKey: ADPBZCHDEKXPRS-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.9, ALogP 3.27, HBA 6, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): COc1cc2cc(OC(C)=O)c3cc4c(cc3c2c(OC)c1OC)OCO4
InChIKey: CRVGLGHCTLVKNY-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 370.36, ALogP 3.67, HBA 7, HBD 0, PSA 72.45, QED 0.39
Compound (SMILES): COc1cc(/C=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: FLGKKJLARNSJNB-KPKJPENVSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 328.36, ALogP 4, HBA 5, HBD 0, PSA 46.15, QED 0.78
Compound (SMILES): CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1
InChIKey: VKHVAUKFLBBZFJ-SFHVURJKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.49, ALogP 4.58, HBA 8, HBD 1, PSA 90.37, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC4(c5nc(C)no5)CC4)cc(C)nc23)c(C)c1
InChIKey: MUWSWQFNUQJBAQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 404.47, ALogP 4.12, HBA 8, HBD 1, PSA 90.37, QED 0.53
Compound (SMILES): CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: FUKIDORAYBVNQH-IBMMVDHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 530.59, ALogP 1.05, HBA 7, HBD 3, PSA 126.81, QED 0.13
Compound (SMILES): COC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: YOUVIGDQXAQLGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.32, ALogP 2.36, HBA 8, HBD 2, PSA 112.13, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: LTYMDXLXKVBMED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): Cc1nnc(-c2sccc2NC(=O)Cc2cccc3ccccc23)o1
InChIKey: BKDRDDSAZLVHON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.42, ALogP 4.44, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): Cn1ccc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n1
InChIKey: UNKZYKXHTPRCOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 4.48, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIKey: WKTBKYHKGWYGIE-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Mixed-type inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C by Dixon plot analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.78, ALogP 6.47, HBA 4, HBD 1, PSA 67.87, QED 0.14
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccccc3Cl)sc12
InChIKey: DOIPZTNOYFNWNF-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.91, ALogP 3.88, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc4[nH]ccc34)sc12
InChIKey: UMYQJKFKDGYYNW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.5, ALogP 3.71, HBA 5, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): C(=C/Nc1ccc(-c2ccccc2)cc1)\C=N\c1ccc(-c2ccccc2)cc1
InChIKey: NMTVOLGEUFUEOW-GGUAGVTFSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.49, ALogP 7.35, HBA 2, HBD 1, PSA 24.39, QED 0.35
Compound (SMILES): CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)ccc1O.Cl
InChIKey: IAPNUOYAHQHYQR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.55, ALogP 6.17, HBA 5, HBD 2, PSA 53.32, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2cc(-c3ccccc3)nc3ccc4ccccc4c23)cc1
InChIKey: TXOPJXIIAAMQKX-JLHYYAGUSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 402.45, ALogP 7.13, HBA 3, HBD 0, PSA 56.03, QED 0.18
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC3(CCN(CC4CC4)C3)CC2)c(Cl)c1)c1nccc(C(F)(F)F)n1
InChIKey: PZAIVSQWZAHADG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.04, ALogP 5.77, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIKey: XVYXRGWGLYPKEK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.94, ALogP 4.65, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC4(c5nc(C)no5)CCC4)cc(C)nc23)c(C)c1
InChIKey: BGNFLSMBGKDGIO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.5, ALogP 4.51, HBA 8, HBD 1, PSA 90.37, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC(C)Cc4nc(C)no4)cc(C)nc23)c(C)c1
InChIKey: VLXQXCJWWFDHJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.49, ALogP 4.06, HBA 8, HBD 1, PSA 90.37, QED 0.52
Compound (SMILES): CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1
InChIKey: WFCALHCUTXXTKL-XGEGXCHWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 531.57, ALogP 0.45, HBA 8, HBD 3, PSA 139.7, QED 0.13
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)nn2C(=O)c2c(F)cccc2F)c1
InChIKey: RFQRUDSVWHMWBD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.35, ALogP 2.75, HBA 8, HBD 2, PSA 112.13, QED 0.65
Compound (SMILES): Nc1nc(Nc2ccccc2)nn1C(=O)c1c(F)cccc1F
InChIKey: VWXZXMUTJDFDBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.28, ALogP 2.57, HBA 6, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1
InChIKey: JIZAXYFIPHHWDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n(C)n1
InChIKey: GMDHUVZYMRKGIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.46, ALogP 4.19, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N(O)CCC[N+](C)(C)C.Cl.[Cl-]
InChIKey: RBCYEXWXLJCLBF-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Mixed-type inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C by Dixon plot analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.54, ALogP 3.16, HBA 3, HBD 2, PSA 66.56, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@H]3CCCNC3)ncc(C(N)=O)c2s1
InChIKey: LDIYYAGYHGPEPK-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 382.49, ALogP 3.23, HBA 6, HBD 3, PSA 89.27, QED 0.63
Compound (SMILES): COc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1
InChIKey: CKZUUPZMLCZYML-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.49, ALogP 3.23, HBA 6, HBD 3, PSA 89.27, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=c2\c3cc([N+](=O)[O-])ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: CKJNKVUCIFATCQ-UHFFFAOYSA-M
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.5, ALogP 4.11, HBA 4, HBD 0, PSA 54.67, QED 0.25
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1nccc2ccccc12
InChIKey: GXWLLYOLXFYXAT-MDZDMXLPSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): c1ccc2c3ccn4ccc5c6ccccc6[nH]c5c4c-3nc2c1
InChIKey: MNJDUMFRXPRNJB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.36, ALogP 5.23, HBA 2, HBD 1, PSA 33.09, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=c2\c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: GWIVOWYTVDQWOM-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  6802 nM (pChEMBL 5.166999816894531)
Descriptors: MW 378.5, ALogP 4.2, HBA 2, HBD 0, PSA 11.53, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)c(Cl)c1
InChIKey: XYOMQFXTPCLTQJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.93, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3cccc(F)c3)CC2)c(Cl)c1
InChIKey: RIPVKVKXBRSNKK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.93, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCC(Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nnc(C)o1
InChIKey: HRJYCFFNXMXFKB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 406.49, ALogP 4.58, HBA 8, HBD 1, PSA 90.37, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NC(C)Cc4nnc(C)o4)cc(C)nc23)c(C)c1
InChIKey: AAWLWIAKLNIQGZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.49, ALogP 4.06, HBA 8, HBD 1, PSA 90.37, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3)NC(=O)NC1=O)C2
InChIKey: LBDNRBQSFVHTLL-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 375.38, ALogP 1.28, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: KOKJKBHDHWXBDP-CLYFSCJPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 516.56, ALogP 0.66, HBA 7, HBD 3, PSA 126.81, QED 0.14