lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95169
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95168
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O95167
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75489
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O75438
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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06