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Compound Detail

CHEMBL3309440

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C[C@H]1CC=C2[C@H]1C[C@]1(O)C(=O)C[C@@]2(C)C1(C)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3309440
Phase Preclinical
Structure Type MOL
InChI Key LUADJIBUFOIMNV-HTSBLVJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
1.68
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O3
MW 250.34
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.66

Activity Summary

IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.71 5.71 1951.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1951.0 nM 5.71 Cytotoxicity against human A549 cells after 72 hrs by SRB assay 24931277

Literature References

PubMed DOI Target Context # Activities
24931277 10.1016/j.bmc.2014.05.042 A549 1

Data from ChEMBL 36 via Core Engine