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Compound Detail

CHEMBL1834283

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CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](CF)OC2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834283
Phase Preclinical
Structure Type MOL
InChI Key RHGSNTAYBMYTJF-SLXQPGMDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

582.9
MW (Da)
9.07
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H63FO5
MW 582.88
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 1.38

Activity Summary

IC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NADH-ubiquinone oxidoreductase chain 1
CHEMBL4497
 IC50 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NADH-ubiquinone oxidoreductase chain 1 IC50 = 2.9 nM 8.54 Inhibition of bovine heart mitochondrial complex 1 23375227

Literature References

PubMed DOI Target Context # Activities
21875800 10.1016/j.bmcl.2011.08.011 NON-PROTEIN TARGET 5
21875800 10.1016/j.bmcl.2011.08.011 St-4 1
23375227 10.1016/j.bmcl.2013.01.018 NADH-ubiquinone oxidoreductase chain 1 1
21875800 10.1016/j.bmcl.2011.08.011 MKN-45 1
21875800 10.1016/j.bmcl.2011.08.011 A549 1
21875800 10.1016/j.bmcl.2011.08.011 HT-29 1
21875800 10.1016/j.bmcl.2011.08.011 SNB-75 1
21875800 10.1016/j.bmcl.2011.08.011 MDA-MB-231 1
21875800 10.1016/j.bmcl.2011.08.011 NCI-H226 1
21875800 10.1016/j.bmcl.2011.08.011 DMS-273 1
21875800 10.1016/j.bmcl.2011.08.011 MCF7 1
21875800 10.1016/j.bmcl.2011.08.011 MKN-74 1
21875800 10.1016/j.bmcl.2011.08.011 DMS-114 1
21875800 10.1016/j.bmcl.2011.08.011 SF-295 1
21875800 10.1016/j.bmcl.2011.08.011 PC-3 1
21875800 10.1016/j.bmcl.2011.08.011 MKN-7 1
21875800 10.1016/j.bmcl.2011.08.011 OVCAR-8 1
21875800 10.1016/j.bmcl.2011.08.011 HCT-116 1
21875800 10.1016/j.bmcl.2011.08.011 NCI-H522 1
21875800 10.1016/j.bmcl.2011.08.011 NCI-H23 1

Data from ChEMBL 36 via Core Engine