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Compound Detail

CHEMBL467400

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CC(/C=C/C1=CCCCC1(C)C)=C\C=C\C(C)=C\COC(=O)c1cc(O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467400
Phase Preclinical
Structure Type MOL
InChI Key FGSSFHZEZIOVGZ-OGDGMTFFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
6.40
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32O4
MW 408.54
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.67

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 14000.0 nM 4.85 Toxicity against human dermal fibroblasts 19036585

Literature References

PubMed DOI Target Context # Activities
19036585 10.1016/j.bmcl.2008.11.028 NON-PROTEIN TARGET 3
19036585 10.1016/j.bmcl.2008.11.028 ADMET 3
19036585 10.1016/j.bmcl.2008.11.028 Fibroblast 1
19036585 10.1016/j.bmcl.2008.11.028 Tyrosinase 1
19036585 10.1016/j.bmcl.2008.11.028 B16-F10 1

Data from ChEMBL 36 via Core Engine