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Compound Detail

CHEMBL523903

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C=C1CCC2=C(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523903
Phase Preclinical
Structure Type MOL
InChI Key BJYLDDWXWJTGPU-IHRRRGAJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
3.16
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18O2
MW 230.31
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 3.16

Activity Summary

IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.1 5.1 8000.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 8000.0 nM 5.1 Inhibition of IL-1-beta-induced ICAM1 expression in human A549 cells 9917276
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of killing activity of CD8+ specific mouse CTL-OE4 cells 9917276

Literature References

PubMed DOI Target Context # Activities
9917276 10.1021/np980092u Unchecked 1
9917276 10.1021/np980092u A549 1

Data from ChEMBL 36 via Core Engine