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Compound Detail

CHEMBL90474

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CC(C)c1ccc(Cc2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90474
Phase Preclinical
Structure Type MOL
InChI Key HOAOPUWULZLINU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.66
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O4
MW 340.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.28

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FM3A
CHEMBL614297
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FM3A IC50 = 1000.0 nM 6.0 Inhibit growth of FM3A cells by 50% 1732542

Literature References

PubMed DOI Target Context # Activities
1732542 10.1021/jm00080a010 P388 3
1732542 10.1021/jm00080a010 FM3A 2
1732542 10.1021/jm00080a010 ADMET 1

Data from ChEMBL 36 via Core Engine