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Compound Detail

CHEMBL451970

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C=C1CC[C@@]23O[C@]2(C)CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451970
Phase Preclinical
Structure Type MOL
InChI Key MTTHCEUZUAEDTP-OEMOEHNSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
2.37
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.28
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 C15H18O3
MW 246.31
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.88

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.16 5.16 7000.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of killing activity of CD8+ specific mouse CTL-OE4 cells 9917276
A549 IC50 = 7000.0 nM 5.16 Inhibition of IL-1-beta-induced ICAM1 expression in human A549 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