lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1
InChIKey: RIOJOTOJNAHBST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.54, ALogP 5.33, HBA 5, HBD 3, PSA 87.63, QED 0.4
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: PDRCRSNEMYGWMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.66, ALogP 6.23, HBA 7, HBD 2, PSA 115.62, QED 0.11
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: IEFWFBOBLBKOIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 600.69, ALogP 6.62, HBA 7, HBD 2, PSA 115.62, QED 0.09
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: FBWXOUBMHZMKRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 628.74, ALogP 7.4, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: JFDHFBUOFZFAPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 586.66, ALogP 6.23, HBA 7, HBD 2, PSA 115.62, QED 0.11
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: RKVRONUETMYAFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 600.69, ALogP 6.62, HBA 7, HBD 2, PSA 115.62, QED 0.09
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: MKEUKPOLBUSZTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.72, ALogP 7.01, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: WHKJEXOECXIDBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 642.77, ALogP 7.79, HBA 7, HBD 2, PSA 115.62, QED 0.07
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: PDRXQFWLPWJYCL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 600.69, ALogP 6.62, HBA 7, HBD 2, PSA 115.62, QED 0.09
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: HGRAQIZTJBXKFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 614.72, ALogP 7.01, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: IDYOZSGAARAUPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 628.74, ALogP 7.4, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: VPSJQWYDLMDCOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 656.8, ALogP 8.18, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: PEMHNFONPRXBLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 467.59, ALogP 6.25, HBA 3, HBD 2, PSA 54.02, QED 0.32
Compound (SMILES): CC(C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: PQPUUCJLTFZTCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 481.62, ALogP 6.64, HBA 3, HBD 2, PSA 54.02, QED 0.28
Compound (SMILES): CC(C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: DMDNXXVGDPOBEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.64, ALogP 7.03, HBA 3, HBD 2, PSA 54.02, QED 0.25
Compound (SMILES): CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: YAJBEERVPURFIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 572.64, ALogP 5.84, HBA 7, HBD 2, PSA 115.62, QED 0.12
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccnc1)C(=O)c1nc2ccccc2o1
InChIKey: LNJULBMGDGYGLG-LYLQVHRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 546.61, ALogP 3.06, HBA 8, HBD 1, PSA 139.54, QED 0.33
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1)C(=O)c1nc2ccccc2o1
InChIKey: CZCDHQRAGSWXBW-AGPBCMBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.51, ALogP 2.11, HBA 7, HBD 2, PSA 118.37, QED 0.54
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: LWCCEQKYCZQPRK-IKCNDWCXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.55, ALogP 2.37, HBA 7, HBD 1, PSA 126.65, QED 0.51
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1S(C)(=O)=O)C(=O)c1nc2ccccc2o1
InChIKey: AMSHJXDYUJGANL-HHBDYARMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 519.6, ALogP 1.78, HBA 8, HBD 1, PSA 143.72, QED 0.44
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1CC(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: DUOSJNWCXGQJRJ-DRPMKMPGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 497.57, ALogP 2.41, HBA 8, HBD 1, PSA 126.65, QED 0.45
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1c1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: QXSMKQXHHHSKDK-FTPWCCPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 517.61, ALogP 4.03, HBA 7, HBD 1, PSA 109.58, QED 0.35
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: HBHZFZWHNCDSPK-IKCNDWCXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.55, ALogP 3.69, HBA 6, HBD 1, PSA 92.51, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: IDEUQHDUZMBFNX-KVFJJHLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.63, ALogP 4.76, HBA 6, HBD 2, PSA 90.82, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: IDEUQHDUZMBFNX-IDFSJGBRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 511.63, ALogP 4.76, HBA 6, HBD 2, PSA 90.82, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: SAJCFTZASJAEDN-KISMBWHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.65, ALogP 4.5, HBA 6, HBD 2, PSA 113.68, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](OC(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: DLDBIFVUGIHIRD-KISMBWHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 554.65, ALogP 4.86, HBA 7, HBD 2, PSA 122.91, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCN(c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: PKGINCVLUORIEU-DTZVNRBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 567.72, ALogP 2.17, HBA 8, HBD 2, PSA 122.21, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: YVNBAAQRRIKOJV-DCEOMTHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 566.73, ALogP 2.77, HBA 7, HBD 2, PSA 109.32, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)cc2)CC1
InChIKey: WSPHZWFOMITWJU-RLOPOPLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.74, ALogP 3.38, HBA 6, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)cc2)CC1
InChIKey: HWRSTJLFROXQGG-TUWUEMEQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.77, ALogP 3.12, HBA 6, HBD 2, PSA 119.29, QED 0.55
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: ZZEYSMIXPZBSHT-ONYGXQJISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.74, ALogP 4.61, HBA 6, HBD 2, PSA 75.18, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: VANVYRKGPFYCRZ-RLOPOPLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.67, ALogP 3.36, HBA 6, HBD 2, PSA 92.25, QED 0.63
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21
InChIKey: UPRHNSFKNOMQKG-FYDKXEAPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 592.77, ALogP 3.3, HBA 7, HBD 2, PSA 109.32, QED 0.55
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: RZUKTDWPBQOSBE-PQFSURCISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.77, ALogP 4.35, HBA 6, HBD 2, PSA 98.04, QED 0.57
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIKey: AKWMGLFHWVBCBK-YUIFXIQYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 619.79, ALogP 3.04, HBA 7, HBD 2, PSA 132.18, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QPBYPJKNTKPWHP-XRSOISPESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of HA-EGFP tagged Plk1 polo-box domain (unknown origin) expressed in 293A cells assessed as inhibition of biotin-p-T78 binding after 1 hr by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1531.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CN(CCC(=O)NCCc2c[nH]c3ccccc23)C(=O)CSC[C@H](C(N)=O)NC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: QECCEBUDDKKVOA-KQFQEUIISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of HA-EGFP tagged Plk1 polo-box domain (unknown origin) expressed in 293A cells assessed as inhibition of biotin-p-T78 binding after 1 hr by ELISA
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 949.98, ALogP -2.8, HBA 13, HBD 12, PSA 369.46, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CN(CCc2c[nH]c3ccccc23)C(=O)CSC[C@H](C(N)=O)NC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: DDUIKWXPFWIAGL-OMAZYLPNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of HA-EGFP tagged Plk1 polo-box domain (unknown origin) expressed in 293A cells assessed as inhibition of biotin-p-T78 binding after 1 hr by ELISA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 878.9, ALogP -2.3, HBA 12, HBD 11, PSA 340.36, QED 0.09
Compound (SMILES): CC(=O)n1cc(CCNC(=O)CCCCCN2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](C(N)=O)CSCC2=O)c2ccccc21
InChIKey: OORPAHIABJKOQZ-QMBSKNLRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of HA-EGFP tagged Plk1 polo-box domain (unknown origin) expressed in 293A cells assessed as inhibition of biotin-p-T78 binding after 1 hr by ELISA
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1034.1
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1cccc2ccccc12
InChIKey: ACEKJSVJSPWCFJ-QEJYEJBOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 664.21, ALogP 7.86, HBA 4, HBD 1, PSA 69.72, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccccc2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccccc1
InChIKey: ZUPYZAOBFKGYOS-KQARPPIHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 564.09, ALogP 5.55, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1ccccc1/C=C1\CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C(=C\c2ccccc2C)C1=O
InChIKey: LJWWVVOSSRGRSB-HUPMBETNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 592.14, ALogP 6.17, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C(=C\c2ccccc2OC)C1=O
InChIKey: PCOKXHPOHHOXLN-PFIPDXTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 624.14, ALogP 5.57, HBA 6, HBD 1, PSA 88.18, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccccc1Cl
InChIKey: IEZUYXINOLBVPZ-WFUNVFJHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17420 nM (pChEMBL 4.760000228881836)
Descriptors: MW 632.98, ALogP 6.86, HBA 4, HBD 1, PSA 69.72, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccccc1F
InChIKey: DHHBSXMJIWJCNZ-WFUNVFJHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 600.07, ALogP 5.83, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: FXQROPSWMDCKSN-GMTJZYHLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 654.08, ALogP 5.37, HBA 8, HBD 1, PSA 156, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccc(Cl)cc1Cl
InChIKey: NVCJOKMKSQXMIZ-PASBQLHESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 20140 nM (pChEMBL 4.699999809265137)
Descriptors: MW 701.87, ALogP 8.16, HBA 4, HBD 1, PSA 69.72, QED 0.28
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)[C@H]3C[C@H]4CCCN4[C@]34C(=O)Nc3cc(Cl)ccc34)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: KPQUHTNSXKRNNN-HUPMBETNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 22170 nM (pChEMBL 4.650000095367432)
Descriptors: MW 592.14, ALogP 6.17, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccc(Cl)cc1
InChIKey: UFZCTLXXZCRXSR-CALHOEHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 28160 nM (pChEMBL 4.550000190734863)
Descriptors: MW 632.98, ALogP 6.86, HBA 4, HBD 1, PSA 69.72, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CN(C(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2cc(Cl)ccc23)C/C1=C\c1ccc(F)cc1
InChIKey: LYOMGBOTTCNJOL-CALHOEHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 600.07, ALogP 5.83, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H]([S+]([O-])c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: FMIPKEZMSCSWCE-VRCFOWLSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.55, ALogP 2.7, HBA 6, HBD 1, PSA 115.57, QED 0.42
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: XDMLBHFXMHZRDR-IKCNDWCXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 2.97, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: FSENSIQKQXFHBB-FTPWCCPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.62, ALogP 3.66, HBA 7, HBD 1, PSA 126.65, QED 0.33
Compound (SMILES): CCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(CC)C(=O)c1nc2ccccc2o1
InChIKey: OYUCYTPNZBNQRY-IKCNDWCXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 497.57, ALogP 2.76, HBA 7, HBD 1, PSA 126.65, QED 0.47
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: RCDRJAKFDMEFFG-DRPMKMPGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.6, ALogP 3, HBA 7, HBD 1, PSA 126.65, QED 0.46
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)C(=O)c1nc2ccccc2o1
InChIKey: COPOVXUTXSVAAO-FTPWCCPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.67, ALogP 3.93, HBA 7, HBD 1, PSA 126.65, QED 0.42
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(F)(F)F)C(=O)c1nc2ccccc2o1
InChIKey: YNQYACPZVRJMTB-AGPBCMBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 537.52, ALogP 2.91, HBA 7, HBD 1, PSA 126.65, QED 0.46
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)CCOC)C(=O)c1nc2ccccc2o1
InChIKey: DNJZWSXJEIJPOU-DRPMKMPGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 527.6, ALogP 2.39, HBA 8, HBD 1, PSA 135.88, QED 0.4
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)N1CCCC1)C(=O)c1nc2ccccc2o1
InChIKey: HTGFHWCBVMGVCC-OBIJOXKXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 538.63, ALogP 3.04, HBA 7, HBD 1, PSA 129.89, QED 0.46
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccncc1)C(=O)c1nc2ccccc2o1
InChIKey: FCWLNOUVCFBSLM-LYLQVHRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 546.61, ALogP 3.06, HBA 8, HBD 1, PSA 139.54, QED 0.33
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccc(Cl)cc1)C(=O)c1nc2ccccc2o1
InChIKey: SWKBYZMRDNTZCH-FTPWCCPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.06, ALogP 4.32, HBA 7, HBD 1, PSA 126.65, QED 0.31
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1cccc(Cl)c1)C(=O)c1nc2ccccc2o1
InChIKey: RULUECXXKCVCPR-FTPWCCPUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 580.06, ALogP 4.32, HBA 7, HBD 1, PSA 126.65, QED 0.31
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1nc2ccccc2o1
InChIKey: BYZMQZRNSPONGN-YPXYZIOHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 621.72, ALogP 5.33, HBA 7, HBD 1, PSA 126.65, QED 0.22
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: AOAUSGPTGCKTNW-LZUBQGRKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 517.99, ALogP 3.02, HBA 7, HBD 1, PSA 126.65, QED 0.48
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: YDUOHGBBLAUUGY-IKCNDWCXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.54, ALogP 2.51, HBA 7, HBD 1, PSA 126.65, QED 0.39
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(-n3cccn3)cc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: TXLOVXMRCXNWCJ-LYLQVHRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 549.61, ALogP 2.55, HBA 9, HBD 1, PSA 144.47, QED 0.33
Compound (SMILES): CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)CC)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: IMXDKOLRDYMZGE-XIFZVWCKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 435.5, ALogP 1.33, HBA 7, HBD 1, PSA 126.65, QED 0.65
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C)C(=O)c1nc2ccccc2o1
InChIKey: RDAXNERUPRMSJJ-VNTLTUIWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 469.52, ALogP 1.98, HBA 7, HBD 1, PSA 126.65, QED 0.55
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C(=O)c1nc2ccccc2o1)C(C)C
InChIKey: CONWEPBFAFVJRF-XAFCGNCNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 497.57, ALogP 2.61, HBA 7, HBD 1, PSA 126.65, QED 0.5
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: UHATYBOYHJVLMK-KIDMSAQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 545.62, ALogP 3.2, HBA 7, HBD 1, PSA 126.65, QED 0.34
Compound (SMILES): O=C(CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)c1nc2ccccc2o1
InChIKey: LKOAWYJFBCLHLF-IRLDBZIGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 523.61, ALogP 3.15, HBA 7, HBD 1, PSA 126.65, QED 0.47
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: LWCCEQKYCZQPRK-HBFSDRIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence detection method
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 483.55, ALogP 2.37, HBA 7, HBD 1, PSA 126.65, QED 0.51
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: LWCCEQKYCZQPRK-GGPKGHCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 483.55, ALogP 2.37, HBA 7, HBD 1, PSA 126.65, QED 0.51
Compound (SMILES): COC(=S)[S-].[K+]
InChIKey: PEEXCRJDFUVJRT-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 108.19, ALogP 0.85, HBA 2, HBD 1, PSA 9.23, QED 0.36
Compound (SMILES): CCOC(=S)[S-].[K+]
InChIKey: JCBJVAJGLKENNC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 122.21, ALogP 1.24, HBA 2, HBD 1, PSA 9.23, QED 0.41
Compound (SMILES): CC(C)OC(=S)[S-].[K+]
InChIKey: ZMWBGRXFDPJFGC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 136.24, ALogP 1.63, HBA 2, HBD 1, PSA 9.23, QED 0.43
Compound (SMILES): CC(C)CCOC(=S)[S-].[K+]
InChIKey: CMXOFNZFIJEFDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 164.3, ALogP 2.26, HBA 2, HBD 1, PSA 9.23, QED 0.51
Compound (SMILES): CCCCCOC(=S)[S-].[K+]
InChIKey: YIBBMDDEXKBIAM-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 164.29, ALogP 2.41, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): CCCCCCCCOC(=S)[S-].[K+]
InChIKey: YEEBCCODSASHMM-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 206.38, ALogP 3.58, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): S=C([S-])OC1CCCC1.[K+]
InChIKey: TVLAOGVTDQGZIV-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 162.28, ALogP 2.16, HBA 2, HBD 1, PSA 9.23, QED 0.47
Compound (SMILES): S=C([S-])OC1CCCCC1.[K+]
InChIKey: GZFUTXWXSUUNAK-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 176.31, ALogP 2.55, HBA 2, HBD 1, PSA 9.23, QED 0.49
Compound (SMILES): CN(C)CCOC(=S)[S-].[K+]
InChIKey: NMHBSPSUDFTAHT-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 165.28, ALogP 0.78, HBA 3, HBD 1, PSA 12.47, QED 0.49
Compound (SMILES): CN(C)CCOCCOC(=S)[S-].[K+]
InChIKey: LIIWJTHPKCFPDS-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 209.34, ALogP 0.8, HBA 4, HBD 1, PSA 21.7, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOC(=S)[S-].[K+]
InChIKey: CPBNELDTPDSAFX-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 265.4, ALogP 2.52, HBA 4, HBD 2, PSA 47.56, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOC(=S)[S-].[K+]
InChIKey: UCMIGRQJOWRCRA-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 293.45, ALogP 3.3, HBA 4, HBD 2, PSA 47.56, QED 0.43
Compound (SMILES): S=C([S-])OCc1ccccc1.[K+]
InChIKey: NIONVQFBKDTMHR-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 184.29, ALogP 2.42, HBA 2, HBD 1, PSA 9.23, QED 0.56
Compound (SMILES): S=C([S-])OCC(c1ccccc1)c1ccccc1.[K+]
InChIKey: QGXOTXNKZBHCAR-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 274.41, ALogP 4.05, HBA 2, HBD 1, PSA 9.23, QED 0.67
Compound (SMILES): S=C([S-])OCCc1ccccn1.[K+]
InChIKey: BQNGLPMWFRUZBU-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 199.3, ALogP 1.86, HBA 3, HBD 1, PSA 22.12, QED 0.59
Compound (SMILES): S=C([S-])OCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: LNVDABQXFDBQMC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 242.41, ALogP 3.43, HBA 2, HBD 1, PSA 9.23, QED 0.59
Compound (SMILES): S=C([S-])OCCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: PBCOCTJODCDUPP-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 256.44, ALogP 3.82, HBA 2, HBD 1, PSA 9.23, QED 0.61
Compound (SMILES): S=C([S-])SCc1ccccc1.[K+]
InChIKey: CFGOTYXJWPVDSC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 200.35, ALogP 3.13, HBA 2, HBD 1, PSA 0, QED 0.58
Compound (SMILES): N#CNC(=S)[S-].[K+]
InChIKey: LPNIUJIIVRLXBT-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 118.19, ALogP 0.27, HBA 2, HBD 2, PSA 35.82, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O
InChIKey: CQBHSRLUQDYPBU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 303.3, ALogP 0.82, HBA 5, HBD 2, PSA 114.53, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1cccnc1)C2=O
InChIKey: GSGMKINCHGAOPK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of 5-carboxyfluorescein labeled phosphopeptide binding to STAT3 SH2 domain (unknown origin) incubated for 60 mins prior to 5-carboxyfluorescein labeled phosphopeptide addition measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.34, ALogP 1.1, HBA 6, HBD 2, PSA 119.22, QED 0.87
Compound (SMILES): CC(=O)n1cc(CCNC(=O)CCCCCN2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3cncn3CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](C(N)=O)CSCC2=O)c2ccccc21
InChIKey: DEHXVDBTGRNEJG-GSESMZNDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of HA-EGFP tagged Plk1 polo-box domain (unknown origin) expressed in 293A cells assessed as inhibition of biotin-p-T78 binding after 1 hr by ELISA
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1222.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JLXBABLXNALFOP-IHNFJAPISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of HA-EGFP tagged Plk1 polo-box domain (unknown origin) expressed in 293A cells assessed as inhibition of biotin-p-T78 binding after 1 hr by ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 776.76, ALogP -3.27, HBA 12, HBD 10, PSA 318.78, QED 0.11
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIKey: VWPIHGHCEVEOCF-MSPXDCNVSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.43, ALogP 1.72, HBA 8, HBD 1, PSA 111.66, QED 0.25
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIKey: UELPQYXGRIZTHA-XSEBJXQCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.46, ALogP 1.76, HBA 8, HBD 1, PSA 111.66, QED 0.24
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/CO)C[C@H](O)/C=C(/C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12
InChIKey: ITNBCDHJIVJLJO-OQESSQTCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.46, ALogP 0.37, HBA 10, HBD 2, PSA 145.66, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C/[C@@]1(C)O[C@H]21
InChIKey: OHHDXIRXYVPFMP-OTLBAFLESA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 8609.94 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.45, ALogP 0.93, HBA 10, HBD 0, PSA 130.26, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(O)C(C)O)[C@@H]12
InChIKey: WKVRXCYBZOWRLM-CMVWZTJQSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 466.48, ALogP 0.9, HBA 10, HBD 2, PSA 145.66, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12
InChIKey: JIEVJXRUYDZFTD-CVQTXJQTSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 3837.07 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.47, ALogP 1.94, HBA 9, HBD 0, PSA 117.73, QED 0.21
Compound (SMILES): C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(C)C)C[C@@]2(C)OC1=CC2=O
InChIKey: HKQSOGUZSSFJSM-GTACMHHNSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 9594.01 nM (pChEMBL 5.019999980926514)
Descriptors: MW 346.38, ALogP 2.24, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@H]2OC(=O)C(=C)[C@H]12
InChIKey: FDLLEBFMOIHMNM-GTACMHHNSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2210.04 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.36, ALogP 2.16, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C[C@@]2(C)OC1=CC2=O
InChIKey: BITFKDUCQOBZDL-KZSDYASMSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.39, ALogP 2.55, HBA 6, HBD 0, PSA 78.9, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12
InChIKey: RBRPTFMVULVGIC-MDKNCZOUSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.31, ALogP 2.59, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(/C=C/C(C)=O)O[C@@H]3C[C@H]12
InChIKey: NGAVJIMZMAIVPV-ODTBHIJQSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 13212.96 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.31, ALogP 1.8, HBA 4, HBD 0, PSA 55.9, QED 0.43
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(O[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14
InChIKey: BGZGKGJBTWDZQU-PKNRYQKPSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.58, ALogP 2.94, HBA 8, HBD 1, PSA 116.2, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(O[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)[C@]2(/C=C/C(C)=O)O[C@@H]2C[C@H]14
InChIKey: SWQFFFCGVOKUSC-HTWMNQKCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 526.58, ALogP 2.15, HBA 9, HBD 1, PSA 128.73, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](OC(C)=O)CC(=C)[C@@H]3C[C@H]12
InChIKey: QPWCHXDSBJOZCP-LVNYTYFRSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 22080.05 nM (pChEMBL 4.659999847412109)
Descriptors: MW 290.36, ALogP 2.78, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C[C@H](C)C3=C[C@H]12
InChIKey: DSTJGYCTYZXZNH-DGFVYPATSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.31, ALogP 2.42, HBA 3, HBD 0, PSA 43.37, QED 0.37