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Compound Detail

CHEMBL3401163

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CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401163
Phase Preclinical
Structure Type MOL
InChI Key LXXPVFWDVXTYTB-IIMAJNMQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
7.09
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H41O6P
MW 444.55
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.46

Activity Summary

IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hormone-sensitive lipase
CHEMBL5582
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hormone-sensitive lipase IC50 = 420.0 nM 6.38 Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [... 25678014

Literature References

PubMed DOI Target Context # Activities
33071055 10.1016/j.ejmech.2020.112908 Mycobacterium tuberculosis H37Rv 2
25678014 10.1016/j.bmc.2015.01.028 Hormone-sensitive lipase 1
33071055 10.1016/j.ejmech.2020.112908 RAW264.7 1

Data from ChEMBL 36 via Core Engine