lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51970
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51970
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03915
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03915
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: ZSYIAUXMQLVKIL-BLTCOFLISA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P49721
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 369.42, ALogP -0.61, HBA 6, HBD 4, PSA 147.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75306
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75306
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03891
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03891
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P17568
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P17568
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86Y39
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86Y39
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00483
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00483
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95139
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95139
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03886
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03886
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P56556
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P56556
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03901
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03901
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00217
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00217
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95299
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95299
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03923
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: P03923
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: RVBAUHGQSLEOSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 303.39, ALogP 5.13, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: PYIIIOAOKBCILO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.41, ALogP 5.44, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: JSMJNESPMFVMAA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.41, ALogP 5.44, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C(c1cccc(Br)c1)N1c2ccccc2Sc2ccccc21
InChIKey: XWGLMCFWNRNHDU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonist activity at DAT (unknown origin) by PDSP assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.28, ALogP 5.89, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: BXCIQPXSBSOIQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.41, ALogP 5.44, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C(c1ccc(Br)cc1)N1c2ccccc2Sc2ccccc21
InChIKey: HIHPKBOMPNDAIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.28, ALogP 5.89, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: IZSLOMAFSBIAQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.41, ALogP 5.14, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: LTGYHXNHWLRYHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 361.42, ALogP 5.06, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1c2ccccc2Sc2ccccc21
InChIKey: TUBVLHCMQWIBNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 348.38, ALogP 5.04, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: ODRJXAKDUXFICI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 317.41, ALogP 5.06, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: JSTQBEJYZPIVJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.44, ALogP 5.62, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: UFAZLVHMPFPAHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.44, ALogP 5.45, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CCC(C(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: LASZSIUHSRRUPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.47, ALogP 6.01, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): CC(CC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: WFXGFQNNLYOETN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.47, ALogP 6.01, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: IDGMQHJPMVCZGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Antagonist activity at serotonin transporter (unknown origin) by PDSP assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.47, ALogP 5.84, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)N1c2ccccc2Sc2ccccc21
InChIKey: HQYQYXMOSDNQPG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.51, ALogP 6.73, HBA 2, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): O=C(c1cccc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: JJKRMXKTTVOCBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.45, ALogP 6.28, HBA 2, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21
InChIKey: VEKGHAIWOIIXFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.45, ALogP 6.28, HBA 2, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): O=C(Cc1cccc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: WKQIWZWIIXDMRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.47, ALogP 6.21, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21
InChIKey: IIBSAKGKZGFYNB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by PDSP assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 367.47, ALogP 6.21, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)CC2)CC1
InChIKey: GNXCXWYINLMYGG-JDCMOKTRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 610.24, ALogP 8.94, HBA 3, HBD 2, PSA 71.35, QED 0.19
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: GEDDVJWUHICGPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 403.51, ALogP 7.44, HBA 2, HBD 0, PSA 20.31, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: ISOJHRMKEGMVKU-CCEZHUSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 329.42, ALogP 5.53, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(C(=O)N1c2ccccc2Sc2ccccc21)N1c2ccccc2Sc2ccccc21
InChIKey: LWNPJAXCRSELQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE activity
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.56, ALogP 6.65, HBA 4, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1
InChIKey: VRAZIAJSKFRSIP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 254.29, ALogP 1.62, HBA 3, HBD 3, PSA 87.56, QED 0.66
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cn1c(N)nc(CCc2ccccc2)cc1=O
InChIKey: MALAKURYZJFBLT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 180000 nM (pChEMBL 3.75)
Descriptors: MW 229.28, ALogP 1.15, HBA 4, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): Cn1c(N)nc(CCc2ccc3ccccc3c2)cc1=O
InChIKey: LTYRZHLAUJRMPD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.34, ALogP 2.3, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cn1c(N)nc(CCc2ccc3cc[nH]c3c2)cc1=O
InChIKey: IEVOMHWKXAILLY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.32, ALogP 1.63, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O
InChIKey: OJPMWSXHQIEAMR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 305.38, ALogP 2.81, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3cccnc3)c2)cc1=O
InChIKey: JKPVKTCZXDPUPX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.37, ALogP 2.21, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3ccc[nH]3)c2)cc1=O
InChIKey: FIWKGPGHVQEJNS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 294.36, ALogP 2.14, HBA 4, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: VPYGLYRRXAUOPL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 335.41, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): CC1(c2ccccc2)CC(=O)NC(N)=N1
InChIKey: CJGRNSIXWOGIIC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 140000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 203.25, ALogP 0.74, HBA 3, HBD 2, PSA 67.48, QED 0.71
Compound (SMILES): NC1=NC(c2ccc(Cl)c(Cl)c2)CC(=O)N1
InChIKey: UZBGOMQLPVPSHH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by SPR assay
Measurement: IC50 = 480000 nM (pChEMBL 3.319999933242798)
Descriptors: MW 258.11, ALogP 1.87, HBA 3, HBD 2, PSA 67.48, QED 0.81
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12
InChIKey: CCGWWGUXCYXFJW-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by channel flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccncc2)n1
InChIKey: DPFVGQNGSOMJSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.36, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): COC(=O)c1cccc2[nH]c(=O)c(-c3csc(-c4ccncc4)n3)cc12
InChIKey: PPSLREGORUQEEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.4, ALogP 3.5, HBA 6, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): O=C(O)c1cccc2[nH]c(=O)c(-c3csc(-c4ccncc4)n3)cc12
InChIKey: BZELZYNRRZHOOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 3.41, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIKey: DBPMWRYLTBNCCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by channel flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 422.44, ALogP 1.75, HBA 6, HBD 1, PSA 104.83, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1cccc2[nH]c(=O)c(-c3csc(-c4ccncc4)n3)cc12
InChIKey: YROUADHZQZZZOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.5, ALogP 4.2, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(F)cc2cc1-c1csc(-c2ccncc2)n1
InChIKey: JOKSIWLEZWYCLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.35, ALogP 3.85, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1-c1csc(-c2ccncc2)n1
InChIKey: NYCKILAUMKSIPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.81, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2cc1-c1csc(-c2ccncc2)n1
InChIKey: PNYMCFQCHXFMCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.36, ALogP 4.73, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)c1ccc2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2c1
InChIKey: BNVJXUKXMSVXHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 447.56, ALogP 3.74, HBA 6, HBD 1, PSA 82.19, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(-c4csc(-c5ccncc5)n4)c(=O)[nH]c3c2)CC1
InChIKey: GFPPBUZAOLMYKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 431.52, ALogP 3.1, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): O=C(c1ccc2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2c1)N1CCCCC1
InChIKey: XQVRYCHBRUAEMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 416.51, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1csc(-c2ccncc2)n1
InChIKey: CVMAHPSTCONZBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.36, ALogP 3.42, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2c(-c2ccccc2)c1-c1csc(-c2ccncc2)n1
InChIKey: ZINPRHUOIGOZQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 381.46, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccccc12
InChIKey: HEAJXQJJYJLZEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.39, ALogP 4.02, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): Nc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccccc12
InChIKey: ONPNTUDUPZVQGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.38, ALogP 3.3, HBA 5, HBD 2, PSA 84.66, QED 0.59
Compound (SMILES): Nc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccc(Cl)cc12
InChIKey: HUHQPIYUPMEDGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 354.82, ALogP 3.95, HBA 5, HBD 2, PSA 84.66, QED 0.57
Compound (SMILES): Nc1c(-c2csc(-c3ccncc3)n2)c(=O)[nH]c2ccc(N3CCCCC3)cc12
InChIKey: ZSDNXKRZKUHCBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.51, ALogP 4.29, HBA 6, HBD 2, PSA 87.9, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]c(=O)c(-c4csc(-c5ccncc5)n4)c(N)c3c2)CC1
InChIKey: SIDJEVKSQLUEOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.53, ALogP 3.05, HBA 7, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccccc2)n1
InChIKey: OANBFUCSFFQVAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.37, ALogP 4.32, HBA 3, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccsc2)n1
InChIKey: NWOJZWHRHFCZST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.4, ALogP 4.38, HBA 4, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2cccnc2)n1
InChIKey: FSEJNURQBJZNAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.36, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccccc2Cl)n1
InChIKey: YKDQZXUSCAQXEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.97, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2cccc(Cl)c2)n1
InChIKey: JDVSCCPZTVOURL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.97, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccc(Cl)cc2)n1
InChIKey: YUQGULJDOSMJFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.97, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): Nc1ccc(-c2nc(-c3cc4ccccc4[nH]c3=O)cs2)cc1
InChIKey: TTYXOSBLVBJYMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.39, ALogP 3.9, HBA 4, HBD 2, PSA 71.77, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(-c2ccc(O)cc2)n1
InChIKey: PTAPBELLLOUDLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.37, ALogP 4.02, HBA 4, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(-c3cc4ccccc4[nH]c3=O)cs2)cc1
InChIKey: PQRYISMMBVHKKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 4.33, HBA 4, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc(S)n2N)s1
InChIKey: HONCRTYDCHPQOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 269.36, ALogP 1.28, HBA 7, HBD 3, PSA 85.83, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc(S)n1N
InChIKey: CQZDWCOZFXQUFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 303.8, ALogP 1.49, HBA 7, HBD 3, PSA 85.83, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2NC(=O)CS3)s1
InChIKey: IBBLSZHHKAUMBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.38, ALogP 1.45, HBA 7, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2ccccc2)n1
InChIKey: DENJPOISBSHUGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.47, ALogP 3.63, HBA 5, HBD 1, PSA 79.89, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2ccccn2)n1
InChIKey: OHPFNMNHNRGIBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.45, ALogP 3.02, HBA 6, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1NC(=O)CS2
InChIKey: NSCYRWPACRPZKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.82, ALogP 1.67, HBA 7, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2cccs2)n1
InChIKey: MCZGHPQYRSSJLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 388.5, ALogP 3.69, HBA 6, HBD 1, PSA 79.89, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ULYHZZIABNHYBC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.91, ALogP 4.28, HBA 5, HBD 1, PSA 79.89, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(C)CS3)s1
InChIKey: VLNGIZLQKLAYHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 307.4, ALogP 2.6, HBA 7, HBD 1, PSA 72.17, QED 0.93
Compound (SMILES): CS(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIKey: XMXPIQYFFZLPFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.4, ALogP 2.2, HBA 5, HBD 1, PSA 79.89, QED 0.8
Compound (SMILES): CC(C)(C)S(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1
InChIKey: MDBILLYJMIJRSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.48, ALogP 3.36, HBA 5, HBD 1, PSA 79.89, QED 0.77
Compound (SMILES): CC1=Nn2c(nnc2-c2sc(NC(=O)CCl)cc2C)SC1
InChIKey: ZGUKJPFTXCBWEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.85, ALogP 2.82, HBA 7, HBD 1, PSA 72.17, QED 0.87
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2NC(c2ccccc2)=C(c2ccccc2)S3)s1
InChIKey: FEUVVQAFOCJYBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 445.57, ALogP 5.45, HBA 7, HBD 2, PSA 71.84, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1NC(c1ccccc1)=C(c1ccccc1)S2
InChIKey: CIBYULXUPNERCM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.02, ALogP 5.67, HBA 7, HBD 2, PSA 71.84, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2Nc2nc4ccccc4nc2S3)s1
InChIKey: LNGGMJFRIWMXLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.47, ALogP 3.56, HBA 9, HBD 2, PSA 97.62, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1csc(C[S+]([O-])c2ccccc2)n1
InChIKey: UQSJZZMWPULVAA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.47, ALogP 3.96, HBA 4, HBD 1, PSA 68.81, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1Nc1nc3ccccc3nc1S2
InChIKey: XGWCLSYLELRSQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.92, ALogP 3.78, HBA 9, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3sc(=S)[nH]n23)s1
InChIKey: BJXHVODJTFZZRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 311.42, ALogP 2.84, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2sc(=S)[nH]n12
InChIKey: WSFCFQPFYRDSIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 345.86, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.56
Compound (SMILES): CN1CCN(c2cccc(NC(=O)Nc3csc(-c4ccncc4)n3)n2)CC1
InChIKey: VSFIYAYRTKMILQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human His-tagged p25/CDK5
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.49, ALogP 3, HBA 7, HBD 2, PSA 86.28, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3sc(-c4ccccc4)nn23)s1
InChIKey: GPSDJCPWZFYLRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.45, ALogP 3.85, HBA 7, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2sc(-c3ccccc3)nn12
InChIKey: UEFVCKVWJQJSDH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.89, ALogP 4.07, HBA 7, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn23)s1
InChIKey: FRLPUUILIGCJSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.45, ALogP 3.76, HBA 9, HBD 1, PSA 115.32, QED 0.41