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: 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 = 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: 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 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: 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 = 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: 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 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 > 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: 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 = 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: 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 > 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: 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 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 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: 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 = 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: 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 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 > 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: 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 = 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: 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 > 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: 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 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 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: 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 = 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: 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 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 = 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: 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 > 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: 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 = 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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O[11CH3]
InChIKey: WAOQONBSWFLFPE-TXWZUYSVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to D2 receptor in rat brain striatal homogenates after 60 mins by liquid scintillation counting method
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIKey: DJWYOLJPSHDSAL-ROUUACIJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.73, ALogP -1.63, HBA 10, HBD 8, PSA 197.32, QED 0.07
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1O
InChIKey: WQDAVGDBWHWDSC-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.23, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1
InChIKey: FUSNOPLQVRUIIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of human full length PI5P4Kbeta expressed in Escherichia coli BL21(DE3) pre-incubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.36, ALogP 2.64, HBA 5, HBD 3, PSA 113.24, QED 0.74
Compound (SMILES): Cc1cc(C)n(O)c(=O)c1
InChIKey: QVWDCUMRWIBGJX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 139.15, ALogP 0.7, HBA 3, HBD 1, PSA 42.23, QED 0.54
Compound (SMILES): CN1CCC2=C(C1)c1ccccc1Cc1ccccc12
InChIKey: GVPIXRLYKVFFMK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.37, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)C(=O)O)CCS2
InChIKey: FPWBHFYYVSNIFZ-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Induction of FKBP12.6 re-binding to PKA-phosphorylated-RyR2 (unknown origin) after 30 mins in presence of [35S]-FKBP12.6 by liquid scintillation counting
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 267.31, ALogP 1.21, HBA 4, HBD 1, PSA 66.84, QED 0.77
Compound (SMILES): COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIKey: NNBGCSGCRSCFEA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of LpPLA2 (unknown origin)
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 735.82, ALogP 8.4, HBA 6, HBD 0, PSA 54.78, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: CILIXQOJUNDIDU-ASQIGDHWSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 3752.14
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: OTSZCHORPMQCBZ-UHFFFAOYSA-N
Target: Apical membrane antigen 1 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q7KQK5
Assay: Binding affinity to recombinant His-tagged Plasmodium falciparum 3D7 AMA1 assessed as inhibition of interaction with biotin-tagged RON2 peptide after 30 mins by AlphaScreen assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): C1=Cc2cccc(OCC3CNCCO3)c2C1
InChIKey: MADRVGBADLFHMO-UHFFFAOYSA-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 231.29, ALogP 1.62, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c([C@@H]2Sc3ccccc3N(C)C2=O)c1
InChIKey: RKXVEXUAWGRFNP-NDEPHWFRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig atrial myocytes
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.65, ALogP 5.01, HBA 8, HBD 0, PSA 69.7, QED 0.32
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: LDXSPUSKBDTEKA-UHFFFAOYSA-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 395.38, ALogP 3.33, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: XWTIDFOGTCVGQB-FHIVUSPVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.56, ALogP 3.99, HBA 5, HBD 1, PSA 80.67, QED 0.39
Compound (SMILES): COc1ccccc1OC1(C)OC(=O)c2ccccc2O1
InChIKey: PSVDIHULUCLEJE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.28, ALogP 3, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O
InChIKey: PSWOBQSIXLVPDV-CXUHLZMHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of N-terminal human recombinant Ecto-5'-nucleotidase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 271.28, ALogP 1.56, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: SMNOERSLNYGGOU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 1.18, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): CC1(CCN2CCCCC2)C(=O)CCc2ccccc21
InChIKey: RVXGRCNWGOHSDE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.4, ALogP 3.34, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): O=C(NNCS(=O)(=O)O)c1ccncc1
InChIKey: GQZQCROBCYNTMU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.23, ALogP -0.84, HBA 5, HBD 3, PSA 108.39, QED 0.46
Compound (SMILES): Fc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: ZHNUMLOCJMCLIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.2, ALogP 4.94, HBA 1, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): CC(Cc1ccccc1)[n+]1[cH-]/c(=N/C(=O)Nc2ccccc2)on1
InChIKey: DMHQLXUFCQSQQQ-JZJYNLBNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.37, ALogP 2.62, HBA 3, HBD 1, PSA 71.37, QED 0.59
Compound (SMILES): C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JKPDEYAOCSQBSZ-OEUJLIAZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome Cytochrome P450 19A1
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 310.44, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CN1c2ccccc2Sc2ccc(CC(=O)O)cc21
InChIKey: LMINNBXUMGNKMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 271.34, ALogP 3.55, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1.CS(=O)(=O)O
InChIKey: CGTZMJIMMUNLQD-STYNFMPRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Cc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C
InChIKey: NFQIAEMCQGTTIR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.39, ALogP 3.45, HBA 5, HBD 1, PSA 89.37, QED 0.57
Compound (SMILES): NC(=O)c1[nH]nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: XESARGFCSKSFID-FLLFQEBCSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Inhibition of Methanobacterium thermoautotrophicum ODCase
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 259.22, ALogP -2.63, HBA 7, HBD 6, PSA 161.92, QED 0.35
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OZZAYJQNMKMUSD-DMISRAGPSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 416.56, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.51
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): N=C(N)NC(=O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1
InChIKey: SRRHGTUDJFMQIV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human platelet rich plasma assessed as reduction of propionate medium induced platelet swelling measured every 6 secs for 5 mins
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.38, ALogP 1.62, HBA 4, HBD 4, PSA 118.31, QED 0.46
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2
InChIKey: RBGAHDDQSRBDOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-spiperone from rat frontal cortex homogenate 5-HT2A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.51, ALogP 2.93, HBA 6, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: JYWIYHUXVMAGLG-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG fluorescent peptide addition in presence of 20 uM ADP followed by further incubation for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 5.62, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): OC(CN1CCCCC1)c1cc(-c2ccccc2)on1
InChIKey: XKFIQZCHJUUSBA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.35, ALogP 2.86, HBA 4, HBD 1, PSA 49.5, QED 0.93
Compound (SMILES): CN1CCC(N(Cc2cccs2)c2ccccc2)CC1
InChIKey: KLOHYVOVXOUKQI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 11617.2 nM (pChEMBL 4.929999828338623)
Descriptors: MW 286.44, ALogP 3.85, HBA 3, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2oc(C(=O)O)cc(=O)c2c1
InChIKey: CJTURQGHQPDNDA-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 4.09, HBA 3, HBD 1, PSA 67.51, QED 0.86
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1.Cl
InChIKey: LVNUBJDWJFOMKH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRB2
Measurement: EC50 = 35.66 nM (pChEMBL 7.449999809265137)
Descriptors: MW 378.49, ALogP 2.41, HBA 5, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): Cc1c(NCc2c(C(C)C)c(=O)n(-c3ccccc3)n2C)c(=O)n(-c2ccccc2)n1C
InChIKey: JPKRUWRMHGVJCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.54, ALogP 3.71, HBA 7, HBD 1, PSA 65.89, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1
InChIKey: VSLIUWLPFRVCDL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 777.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 272.33, ALogP 2.4, HBA 4, HBD 0, PSA 51.44, QED 0.72
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: BJYLYJCXYAMOFT-RSFVBTMBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.65, ALogP 5.56, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O
InChIKey: CJDRUOGAGYHKKD-FUIWMBJSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.44, ALogP 1.55, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
InChIKey: DYDCPNMLZGFQTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.77, ALogP 1.92, HBA 7, HBD 3, PSA 121.68, QED 0.57
Compound (SMILES): CC[C@](O)(c1nnc(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)o1)C(F)(F)F
InChIKey: MAOIDRRXRLYJNV-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.39, ALogP 4.75, HBA 7, HBD 2, PSA 101.39, QED 0.31