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Compound Detail

CHEMBL459533

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CC(/C=C/C1=CCCCC1(C)C)=C\C=C\C(C)=C\COC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459533
Phase Preclinical
Structure Type MOL
InChI Key DVIXYPQNQOMSPV-QCUNPITJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
6.10
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.28
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 C26H32O5
MW 424.54
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.72

Activity Summary

IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 35000.0 nM 4.46 Toxicity against human dermal fibroblasts 19036585

Literature References

PubMed DOI Target Context # Activities
19036585 10.1016/j.bmcl.2008.11.028 NON-PROTEIN TARGET 5
19036585 10.1016/j.bmcl.2008.11.028 Fibroblast 3
19036585 10.1016/j.bmcl.2008.11.028 ADMET 3
19036585 10.1016/j.bmcl.2008.11.028 Tyrosinase 2
19036585 10.1016/j.bmcl.2008.11.028 Unchecked 2
19036585 10.1016/j.bmcl.2008.11.028 B16-F10 1
19036585 10.1016/j.bmcl.2008.11.028 No relevant target 1

Data from ChEMBL 36 via Core Engine