lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Compound was evaluated for inhibition of human ERBB2 in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Compound was evaluated for inhibition of human EGFR in an in vitro cell free assay measured by Caliper microfluidic capillary electrophoresis, time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIKey: ZAYVDODIKJTELC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.56, ALogP 5.89, HBA 6, HBD 1, PSA 45.98, QED 0.42
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells assessed as reduction in amyloidbeta42 level measured for 18 hrs by ELISA analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: YAWFYGTVVURIHY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.47, ALogP 4.84, HBA 6, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: FWRMNWUEZKGFJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SKNBE-2 cells transfected with wild type APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.45, ALogP 8.27, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: CBZHFCPGQAUEJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 5.63, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1
InChIKey: GPGWSJNBTROZBS-JOCHJYFZSA-N
Target: GPR40-Galpha16 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/Galpha-16 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.47, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)s1
InChIKey: PIEZNFVNSICXLK-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 341.48, ALogP 2.89, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2
InChIKey: OCKIPDMKGPYYJS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to human alpha4beta2 nAChR
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: LUKNJAQKVPBDSC-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in Sprague-Dawley rat brain membranes after 75 mins by scintillation counting
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.4, ALogP 3.1, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccnc(C)n5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: LYQDBSVJGVUNDE-YAYUTSSISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.6, ALogP 4.12, HBA 7, HBD 2, PSA 108.67, QED 0.49
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccncn5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: LRDCIKPTWYDXNP-NVNQWMTLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 476.58, ALogP 3.82, HBA 7, HBD 2, PSA 108.67, QED 0.51
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccn(C)n5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JVVHKUCYBDRLNA-NVNQWMTLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.59, ALogP 3.76, HBA 7, HBD 2, PSA 100.71, QED 0.51
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccn[nH]5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: SDYUNZUCQSUHKS-MYORWJPKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.57, ALogP 3.75, HBA 6, HBD 3, PSA 111.57, QED 0.47
Compound (SMILES): COc1ccc2nccc(C(O)CC[C@@H]3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: IFMUCNSOZPOWOR-FFKQEWEQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 496.55, ALogP 5.07, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(-c6ccccc6)cc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: AVYTZTJAALMRFJ-UUQVTFPXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.7, ALogP 6.69, HBA 5, HBD 2, PSA 82.89, QED 0.24
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: OUNGBIHBBFPZKD-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5C)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: KKBDUEYRBSSRCI-ALKSUCKLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.62, ALogP 5.47, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): COc1ccc(F)c(C2CC(N3CC[C@@H](CC[C@H](O)c4ccnc5ccc(OC)cc45)[C@@H](C(=O)O)C3)C2)c1
InChIKey: YDWKTZYLLSKDRP-LVYXRRIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5Cl)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZMYBZNHLXOYRKJ-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C(F)(F)F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VLYGAUXLBOKRFP-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(Cl)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: HOPUSIIUUHTCFR-YDEDJSSYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 545.03, ALogP 5.96, HBA 5, HBD 2, PSA 82.89, QED 0.34
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(Cl)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ALVOMHQKGRTACF-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cc(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VMQWWHFCRDWYKY-HYFKYTBRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.41
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: XGSWPEORLDVSOU-ALKSUCKLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 506.62, ALogP 5.47, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(Cl)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JBQOYPCMOKVORE-WQFAKMAKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZGHRPETXZZLBMK-YROCEMFQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: KPHQBBCBNYTBJA-WQFAKMAKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: PSJQBFPGJFGJKX-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: RLRPOYALSLJYQI-YDEDJSSYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(Br)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: AWESBRIHXSCJKS-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 571.49, ALogP 5.93, HBA 5, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)c(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VJGIDQVUUWBGRI-RFXABHEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(OC)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: AYKFOTMUATXILD-GJDJWMGOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)c(C#N)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: MKCZIUZRIDIWGC-VIATWDCUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 517.6, ALogP 5.04, HBA 6, HBD 2, PSA 106.68, QED 0.43
Compound (SMILES): COc1ccc(C2CC(N3CC[C@@H](CC[C@H](O)c4ccnc5ccc(OC)cc45)[C@@H](C(=O)O)C3)C2)c(F)c1
InChIKey: NAWSAVBFKCJGJM-LVYXRRIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(C#N)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: GRVFSSSBZJTPBG-NAMUIADWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 499.61, ALogP 4.9, HBA 6, HBD 2, PSA 106.68, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(C#N)cc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JOTHBTHQXLHZOZ-CBJUBWLWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.61, ALogP 4.9, HBA 6, HBD 2, PSA 106.68, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(Cl)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: KSWBCUOXMGCTEH-YROCEMFQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 545.03, ALogP 5.96, HBA 5, HBD 2, PSA 82.89, QED 0.34
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(OC)cc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: UPXWNYMZFXPNFH-IQOONVIGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Cl)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: MNTHMSMKBFHOPD-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 527.04, ALogP 5.82, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: UXKMNUBPXKANEG-ASAYFREZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.63, ALogP 5.03, HBA 6, HBD 2, PSA 92.12, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: CCJRNFFKIBSVQS-WQFAKMAKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JJKYQYSLEBRDKL-YAYUTSSISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: PFQIGMOLDIWUCD-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: WEGDGZJWSDEEAX-NYYSUTQYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.62, ALogP 5.17, HBA 6, HBD 2, PSA 92.12, QED 0.4
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Br)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: HUXCHDMGBJNVQS-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 571.49, ALogP 5.93, HBA 5, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: YQCNVQCKZMAIQM-YAWCOSQYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 542.6, ALogP 6.04, HBA 5, HBD 2, PSA 82.89, QED 0.36
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5C)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: NHZIRAVBTIDRDN-NBMXQJFYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 506.62, ALogP 5.47, HBA 5, HBD 2, PSA 82.89, QED 0.42
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(OC)ccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: XRTQNYWTXVCCTQ-NVNQWMTLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(F)c5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: BXDGBLHLTQLQKX-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: XRFULFBCWJPQDN-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 560.59, ALogP 6.18, HBA 5, HBD 2, PSA 82.89, QED 0.32
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5OC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ACVNPBPBFGAAQJ-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 540.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.12, QED 0.38
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C#N)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: BKFPSRKQQPSRMK-ALKSUCKLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.6, ALogP 5.04, HBA 6, HBD 2, PSA 106.68, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5SC)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: LPFCIRHMSUPABX-ASAYFREZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 520.7, ALogP 5.75, HBA 6, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(SC)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: JXFGPTFQJNMHOU-YKKRIMAJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 520.7, ALogP 5.75, HBA 6, HBD 2, PSA 82.89, QED 0.35
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(SC)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: WSBCTTJHXIJTRK-LVYXRRIPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 538.69, ALogP 5.89, HBA 6, HBD 2, PSA 82.89, QED 0.33
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: HUJMNEHLMLZMFW-LONASNIDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 460.57, ALogP 4.79, HBA 5, HBD 2, PSA 82.89, QED 0.48
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ncc(C)o5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: BGFPIPZBVVNWFE-WOXHPACHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.58, ALogP 4.32, HBA 7, HBD 2, PSA 108.92, QED 0.49
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCCCC1c2cc(OC)c(OC)cc2CCN1C
InChIKey: NPULCXWRRAUQLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.38, ALogP 3.42, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1cc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)c2)nc(N)n1
InChIKey: WSJHXZVJUNDCKJ-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c3ccccc32)c1
InChIKey: XGMAFLGVQDFESM-HZHRSRAPSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.45, ALogP 5.64, HBA 5, HBD 1, PSA 113.89, QED 0.22
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(F)c(Cl)c4)o3)c3ccccc32)c1
InChIKey: IRGLJOMTFFOSAQ-KGENOOAVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.89, ALogP 6.52, HBA 3, HBD 1, PSA 70.75, QED 0.33
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(F)c(Cl)c3)c3ccccc32)c1
InChIKey: OZLCCDXVQZDQDV-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.93, ALogP 6.68, HBA 2, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3Cl)c3ccccc32)c1
InChIKey: QAAVACKXEXJBKY-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.94, ALogP 6.54, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): CC(C)c1ccc(/C(=C2/C(=O)N(Cc3cccc(C(=O)O)c3)c3ccccc32)c2ccccc2)cc1
InChIKey: VDWZXUABVAUQGO-QVIHXGFCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.57, ALogP 7.01, HBA 2, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3OC(F)(F)F)c3ccccc32)c1
InChIKey: ICINAXKSSWVRFJ-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515.49, ALogP 6.79, HBA 3, HBD 1, PSA 66.84, QED 0.29
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3cccnc3)c3ccccc32)c1
InChIKey: IHLPWSQJQIQBPW-OCEACIFDSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 432.48, ALogP 5.29, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(Cl)cc1
InChIKey: JYNUCGGUAIPMJH-WCWDXBQESA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 431.92, ALogP 6.15, HBA 2, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(/c3ccc(Cl)cc3)C3CCCCC3)c3ccccc32)c1
InChIKey: IEHKYPCVCDXRRX-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.98, ALogP 7.08, HBA 2, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccccc1
InChIKey: OXQOQYXJZXMGOQ-WCWDXBQESA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.47, ALogP 5.5, HBA 2, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)nc1
InChIKey: SHHPEHILSHYFOI-OCEACIFDSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.92, ALogP 5.94, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CC(C)NC(=O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: HDCCOOJWZMEJMT-QVIHXGFCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 507.03, ALogP 6.98, HBA 2, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): O=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1
InChIKey: WJCHQNHAZNJMNW-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.93, ALogP 6.85, HBA 1, HBD 0, PSA 20.31, QED 0.33
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VSLZNKFMVLGHTG-VGXUOWJOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.6, ALogP 5.03, HBA 5, HBD 2, PSA 82.89, QED 0.48
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: VQYHTDATYUEUAC-YAWCOSQYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.59, ALogP 5.17, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: DPKYAJVQQQPMFX-YTCJXQCFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 492.59, ALogP 5.17, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: FZLRGYMRPZHZOB-AAWLLVPVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: ZHEWFNDKFYBUDO-SGUQQXKUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: PYHPYRVGHHVGEC-FYDYYVQNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.58, ALogP 5.3, HBA 5, HBD 2, PSA 82.89, QED 0.43
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: FMGHAHWYQIMECX-KDVJIWFNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.38
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha/Retinoic acid receptor beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P10826
Assay: Displacement of [3H]-TTNPB from RARbeta/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: BPBOVHROVFJFAH-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.94, ALogP 6.54, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor alpha/Retinoid X receptor alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P10276
Assay: Displacement of [3H]-TTNPB from RARalpha/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c3ccccc32)c1
InChIKey: XGMAFLGVQDFESM-HZHRSRAPSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.45, ALogP 5.64, HBA 5, HBD 1, PSA 113.89, QED 0.22
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(F)c(Cl)c4)o3)c3ccccc32)c1
InChIKey: IRGLJOMTFFOSAQ-KGENOOAVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.89, ALogP 6.52, HBA 3, HBD 1, PSA 70.75, QED 0.33
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(F)c(Cl)c3)c3ccccc32)c1
InChIKey: OZLCCDXVQZDQDV-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.93, ALogP 6.68, HBA 2, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3Cl)c3ccccc32)c1
InChIKey: QAAVACKXEXJBKY-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.94, ALogP 6.54, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): CC(C)c1ccc(/C(=C2/C(=O)N(Cc3cccc(C(=O)O)c3)c3ccccc32)c2ccccc2)cc1
InChIKey: VDWZXUABVAUQGO-QVIHXGFCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.57, ALogP 7.01, HBA 2, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccccc3OC(F)(F)F)c3ccccc32)c1
InChIKey: ICINAXKSSWVRFJ-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515.49, ALogP 6.79, HBA 3, HBD 1, PSA 66.84, QED 0.29
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3cccnc3)c3ccccc32)c1
InChIKey: IHLPWSQJQIQBPW-OCEACIFDSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 432.48, ALogP 5.29, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccc(Cl)cc1
InChIKey: JYNUCGGUAIPMJH-WCWDXBQESA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 431.92, ALogP 6.15, HBA 2, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(/c3ccc(Cl)cc3)C3CCCCC3)c3ccccc32)c1
InChIKey: IEHKYPCVCDXRRX-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.98, ALogP 7.08, HBA 2, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CC(C)/C(=C1\C(=O)N(Cc2cccc(C(=O)O)c2)c2ccccc21)c1ccccc1
InChIKey: OXQOQYXJZXMGOQ-WCWDXBQESA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.47, ALogP 5.5, HBA 2, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)nc1
InChIKey: SHHPEHILSHYFOI-OCEACIFDSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.92, ALogP 5.94, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CC(C)NC(=O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: HDCCOOJWZMEJMT-QVIHXGFCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 507.03, ALogP 6.98, HBA 2, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): O=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1
InChIKey: WJCHQNHAZNJMNW-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.93, ALogP 6.85, HBA 1, HBD 0, PSA 20.31, QED 0.33
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIKey: BPBOVHROVFJFAH-CYYJNZCTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.94, ALogP 6.54, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(O)c1ccccc1
InChIKey: QGVDAFRQTLZCAZ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.54, ALogP 5.54, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: AFAFDMOIWWTYNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.41, ALogP 5.16, HBA 3, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: XVALPIOZOKELQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 367.45, ALogP 5.22, HBA 3, HBD 1, PSA 45.23, QED 0.54