lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: UDGBSSQOXQPGCS-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 3.44, HBA 5, HBD 2, PSA 95.24, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: VECBWSBPNKPCSY-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 2.94, HBA 6, HBD 3, PSA 117.62, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: NQQANJKERHAMCF-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.54, ALogP 2.22, HBA 6, HBD 3, PSA 131.61, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: NNVRAUSNCAGRHJ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.27, HBA 5, HBD 3, PSA 108.75, QED 0.65
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1
InChIKey: KPTWEWDDTCIJLW-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.67, HBA 5, HBD 3, PSA 114.54, QED 0.65
Compound (SMILES): O=C(NN1CCCCC1)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: SWPXYHKNFLVXKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.32, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): C[C@](O)(CNC(=O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1)C1CC1
InChIKey: BXGFSSIWENBFKG-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 4.08, HBA 4, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-UXHICEINSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cc(-c2ccc(Cl)cc2)c(OCC2CC2)cn1
InChIKey: XISMBMNCAOYBFD-UYAOXDASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(OCC2CC2)c(-c2ccc(Cl)cc2)n1
InChIKey: XVEVUOUYQFTGST-IEBWSBKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)n1
InChIKey: KZAZEXACXJEJFC-SJLPKXTDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.89, ALogP 3.62, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cc(-c2ccc(Cl)cc2)c(OCC2CC2)nn1
InChIKey: HQXSCIAIRUQCLE-IEBWSBKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 401.89, ALogP 3.62, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1CCCCC1
InChIKey: PQBDBHYRIVQVTM-ISKFKSNPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497, ALogP 6.75, HBA 3, HBD 2, PSA 54.26, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: UCFBUCVIBJVXEU-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 482.93, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCCC2)c(-c2ccc(Cl)cc2)c1
InChIKey: MEBSEJXSUQGXAP-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.96, ALogP 5.15, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(Oc2ccccc2)c(-c2ccc(Cl)cc2)c1
InChIKey: VRGKJDHYJZFRMQ-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.91, ALogP 5.23, HBA 4, HBD 2, PSA 71.45, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCCC2)c(-c2ccc(Cl)cc2)c1
InChIKey: BZPFVRQBUZSLQH-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.93, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OC2CCC2)c(-c2ccc(Cl)cc2)c1
InChIKey: ZOLAHCWMNHCSTF-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 4.37, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CCCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: LTEYIYVUZFVJDE-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.92, ALogP 4.61, HBA 4, HBD 2, PSA 71.45, QED 0.66
Compound (SMILES): CC(C)Oc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: IDZDVJUAYQJHQD-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor overexpressed in HEK cells assessed as [35S]GTPgamma binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: NWVOYLYQWIHTSN-RTBURBONSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human NK2 receptor
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 404.89, ALogP 3.46, HBA 5, HBD 2, PSA 80.68, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1
InChIKey: KMOLUSUCGKIBAQ-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 428.84, ALogP 4.38, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccccc2)c(-c2ccc(Cl)cc2)c1
InChIKey: FIOMBLBFVUIYQY-DHIUTWEWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 5.01, HBA 4, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): Cc1cc(COc2ncc(C(=O)N[C@@H]3CCCC[C@H]3O)cc2-c2ccc(Cl)cc2)on1
InChIKey: YQVCVIQDCQDHGW-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.92, ALogP 4.31, HBA 6, HBD 2, PSA 97.48, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ncccn2)c(-c2ccc(Cl)cc2)c1
InChIKey: CMVAZMSVUPMZKK-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.92, ALogP 3.8, HBA 6, HBD 2, PSA 97.23, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccncc2)c(-c2ccc(Cl)cc2)c1
InChIKey: RESZTQWSVRJAHG-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 4.41, HBA 5, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2cccnc2)c(-c2ccc(Cl)cc2)c1
InChIKey: GZANEENHXGTSQQ-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 4.41, HBA 5, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccccn2)c(-c2ccc(Cl)cc2)c1
InChIKey: FEFCEQBFPNAQNT-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 4.41, HBA 5, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): CN(CC1CC1)c1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: ZCJCWQIZAYPVNC-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.95, ALogP 4.28, HBA 4, HBD 2, PSA 65.46, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(CCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: DBDDKEGAVGGJFN-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.93, ALogP 4.78, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2Cl)c1
InChIKey: VXOFKEPQXWJWIW-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.35, ALogP 4.88, HBA 4, HBD 2, PSA 71.45, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccccc2Cl)c1
InChIKey: LMPATIYIBGYDIK-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: SJGURYYYFXVYNW-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.35, ALogP 4.88, HBA 4, HBD 2, PSA 71.45, QED 0.68
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: LJGARRQSIYHDHV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 492, ALogP 4.95, HBA 5, HBD 1, PSA 52.88, QED 0.41
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C)cc32)c1C
InChIKey: OWWOVESWHWBLEI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.39, ALogP 2.2, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C
InChIKey: VDRYGTNDKXIPSK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.4, ALogP 1.22, HBA 7, HBD 2, PSA 102.16, QED 0.69
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1OC
InChIKey: UIEXDKQSWATHMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 12711 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.37, ALogP 3.71, HBA 5, HBD 3, PSA 87.85, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: KYBALIQJYSWGLI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 494.98, ALogP 5.32, HBA 8, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: UUEVHHGQYRGYSY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.9, ALogP 5.62, HBA 7, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: MRBRINFRDVMILA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 531.04, ALogP 4.87, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: JQPIFTKCYKIRJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.99, ALogP 5.46, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIKey: LJGCEOUKEIDVHD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 565.07, ALogP 5.87, HBA 9, HBD 1, PSA 103.51, QED 0.32
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIKey: HKIZNKMCQOQZTI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 578.12, ALogP 5.78, HBA 9, HBD 1, PSA 97.52, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: PMCMCUYADWVHJI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 585.09, ALogP 4.49, HBA 10, HBD 1, PSA 128.42, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: VGVIWBCNXYVLQY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 481.94, ALogP 5.57, HBA 8, HBD 1, PSA 102.49, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)cn1
InChIKey: ZXWNDEWENQIUSD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)cn1
InChIKey: KOHXXTKMZDFLND-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.88, ALogP 4.76, HBA 6, HBD 2, PSA 76.35, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5ccn(C)n5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: PLJIZPYKRYXSQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cnco5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: OYORONOSHXMKGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.95, ALogP 6.27, HBA 9, HBD 1, PSA 100, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: BXKNUXDLZJPPBO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cccnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: CCJHTJYOPQJKJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.99, ALogP 6.68, HBA 8, HBD 1, PSA 86.86, QED 0.3
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cnccn5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: TUKCLIMEDFTTCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.98, ALogP 6.07, HBA 9, HBD 1, PSA 99.75, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: SRPAEINPWYARFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.98, ALogP 6.07, HBA 9, HBD 1, PSA 99.75, QED 0.32
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1
InChIKey: SXJKXTZFHYHUNX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 305.34, ALogP 3.71, HBA 4, HBD 3, PSA 78.62, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1
InChIKey: IIBNWMLKRSXDKD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.45, ALogP 2.95, HBA 5, HBD 3, PSA 106.77, QED 0.49
Compound (SMILES): c1cnn(Cc2ccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)cc2)c1
InChIKey: XSJWROYTYXTZKU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.41, ALogP 3.94, HBA 5, HBD 3, PSA 87.21, QED 0.45
Compound (SMILES): c1cc(OCCN2CCOCC2)ccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: XSLQRBBJXSFSGV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.47, ALogP 3.41, HBA 6, HBD 3, PSA 91.09, QED 0.44
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: PSDOGBDKRWOMIK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 3.71, HBA 4, HBD 3, PSA 78.62, QED 0.54
Compound (SMILES): CCOc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: BEUXYMIIIBPCKC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 4.1, HBA 4, HBD 3, PSA 78.62, QED 0.52
Compound (SMILES): Clc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: IEZVBDUJVUPHKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.76, ALogP 4.35, HBA 3, HBD 3, PSA 69.39, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)c(Cl)c1
InChIKey: YJIODQXQURPDDG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.79, ALogP 4.36, HBA 4, HBD 3, PSA 78.62, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: VZCBKNMEUYMJGG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 2, PSA 67.76, QED 0.6
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(CC(F)(F)F)c3)cc2cn1
InChIKey: XVXDUWJDAATNHT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.37, ALogP 4.74, HBA 5, HBD 2, PSA 67.76, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C(F)F)c3)cc2cn1
InChIKey: UNVSMSCAFUYXNO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.35, ALogP 4.57, HBA 5, HBD 2, PSA 67.76, QED 0.55
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn(C)nc4C(F)(F)F)cc3cn2)c(OC)c1
InChIKey: YXZKAOHYFKVRAT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 4.74, HBA 6, HBD 2, PSA 76.99, QED 0.49
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C)c3C)cc2cn1
InChIKey: XTEITABXQWKBCO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 4.02, HBA 5, HBD 2, PSA 67.76, QED 0.59
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnco3)cc2cn1
InChIKey: OYEYZLGQJNQHMY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.33, ALogP 3.97, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3c(C)noc3C)cc2cn1
InChIKey: RYIUOAMMKCYEPW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 4.59, HBA 5, HBD 2, PSA 75.97, QED 0.57
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cncn3C)cc2cn1
InChIKey: FNIYWISWAVWVEG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 2, PSA 67.76, QED 0.6
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: WDWGMDGUGGLWHZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.37, ALogP 4.73, HBA 5, HBD 2, PSA 67.76, QED 0.53
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3[nH]2)cn1
InChIKey: PWUBQFAXBPLSTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.79, ALogP 4.36, HBA 4, HBD 2, PSA 58.53, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
InChIKey: STYHVKGHURWWNT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.87, ALogP 4.06, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: FQJLSYGJDFPYEH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.45, ALogP 3.42, HBA 6, HBD 2, PSA 88.07, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
InChIKey: SBVOTCXKEQAJJK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.92, ALogP 3.61, HBA 6, HBD 2, PSA 95.91, QED 0.5
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
InChIKey: QNPBNNMOSUDLRV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.96, ALogP 4.61, HBA 6, HBD 2, PSA 88.07, QED 0.45
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
InChIKey: BZVPRPREGRBRHR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 478, ALogP 4.53, HBA 6, HBD 2, PSA 82.08, QED 0.44
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3[nH]2)cn1
InChIKey: ZSOGRCABYJFSOS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.97, ALogP 3.23, HBA 7, HBD 2, PSA 112.98, QED 0.46
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2ncc(C3CC3)nc2c1
InChIKey: HYJBQCOPQZWYSL-VAMGGRTRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.4, ALogP 3.51, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nc(C3CC3)cnc2c1
InChIKey: WYVWIUYMWGVWCO-VAMGGRTRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.4, ALogP 3.51, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)OCCO2
InChIKey: URJLVXHCZQRHBV-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.34, ALogP 2.46, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2
InChIKey: MMWFLIBCIOFXBI-BZUAXINKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length HDAC2 using (Ac)Arg-Gly-Lys(Ac) as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 345.78, ALogP 3.11, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CC1(C)COc2c(Cl)cc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2O1
InChIKey: OPVIMRICNKUKOR-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.84, ALogP 3.89, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)CCCN2
InChIKey: MNTNIJLMDQXLQZ-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.83, ALogP 3.7, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIKey: ILEGKQBIIBREPC-BRWVUGGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length HDAC2 using (Ac)Arg-Gly-Lys(Ac) as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.36, ALogP 3.21, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ncc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)o1
InChIKey: KYGGGXHFZXXPPY-GUDVDZBRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 334.38, ALogP 3.65, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: VFVVXZLMBWETAN-VAMGGRTRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 360.41, ALogP 4.22, HBA 4, HBD 2, PSA 75.36, QED 0.53
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cocn2)cc1
InChIKey: RGXLEMQMRKQQHC-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2cnco2)c1
InChIKey: ZPIKPSAPHYWKKS-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): Cc1ncc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)s1
InChIKey: BSODUXBASLZJEK-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.35, ALogP 2.45, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncnc1
InChIKey: LRIWEJZWXQCFNI-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.28, ALogP 1.48, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnnc1
InChIKey: LEMVZYKUQHTIBM-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.28, ALogP 1.48, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnc(C2CC2)nc1
InChIKey: XOLGCEWZVMNXSP-RBSFLKMASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.34, ALogP 2.36, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnnc(C2CC2)c1
InChIKey: YPYUDQCOXWXJPZ-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.34, ALogP 2.36, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C2CC2)c1
InChIKey: LASRJNMPYOZRDP-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.35, ALogP 2.96, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C(F)(F)F)c1
InChIKey: QNOKUAAIIQQOHF-MGPQQGTHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.29, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(C(F)(F)F)nc1
InChIKey: BWXMGCLNRRSVLZ-MGPQQGTHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.29, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncc(C(F)(F)F)c1
InChIKey: KTNCYHBAMISWDO-MGPQQGTHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.29, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cn2ccccc2n1
InChIKey: PYFDOTXQYXXXGS-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.34, HBA 4, HBD 2, PSA 66.63, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc2ccccn2n1
InChIKey: WFQOKEXMEQQLJZ-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.34, HBA 4, HBD 2, PSA 66.63, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cn2cc(C(F)(F)F)nc2s1
InChIKey: ZPBZEZOXHIVEAF-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.35, ALogP 3.42, HBA 5, HBD 2, PSA 66.63, QED 0.55
Compound (SMILES): Cc1nc2cc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)ccc2s1
InChIKey: VUEJEXLJWRWAPG-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.41, ALogP 3.61, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2oc(C3CC3)nc2c1
InChIKey: AABRILTZMFCPOO-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.38, ALogP 3.71, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nccnc2c1
InChIKey: QLOPWQMEFQZFEZ-BRWVUGGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length HDAC2 using (Ac)Arg-Gly-Lys(Ac) as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2ncc(C(F)(F)F)nc2c1
InChIKey: FVRYCOHXUXYZCE-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.33, ALogP 3.65, HBA 4, HBD 2, PSA 75.11, QED 0.54