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Compound Detail

CHEMBL330519

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CC(C)c1ccc(CCCCCCc2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330519
Phase Preclinical
Structure Type MOL
InChI Key YRSHVNOLERVMNV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
5.41
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34O4
MW 410.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.33

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FM3A
CHEMBL614297
 IC50 6.05 6.05 900.0 1
ADMET
CHEMBL612558
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FM3A IC50 = 900.0 nM 6.05 Inhibit growth of FM3A cells by 50% 1732542
ADMET IC50 = 1500.0 nM 5.82 Inhibit growth of KB cells by 50% 1732542

Literature References

PubMed DOI Target Context # Activities
1732542 10.1021/jm00080a010 P388 5
1732542 10.1021/jm00080a010 FM3A 2
1732542 10.1021/jm00080a010 ADMET 1

Data from ChEMBL 36 via Core Engine