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Compound Detail

CHEMBL3763500

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Cc1ccccc1[C@H]1OC(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763500
Phase Preclinical
Structure Type MOL
InChI Key KJZQERCWNADWFE-HVSHLEFESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.98
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O2
MW 310.44
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.31

Activity Summary

IC50 2 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.68 21000.0 1
A549
CHEMBL392
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 21000.0 nM 4.68 Cytotoxicity against human PC3 cells assessed as inhibition of cell growth after... -
A549 IC50 = 23000.0 nM 4.64 Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00289C NON-PROTEIN TARGET 3
- 10.1039/C5MD00289C A549 1

Data from ChEMBL 36 via Core Engine