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Compound Detail

CHEMBL131405

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COC1=CCC(OC)C=C1COc1ccc(O)c(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131405
Phase Preclinical
Structure Type MOL
InChI Key LJGZGWLYDULDPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
2.34
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18O6
MW 306.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.91

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 18000.0 nM 4.75 Inhibitory activity of HaCaT keratinocyte cell line 7990108

Literature References

PubMed DOI Target Context # Activities
7990108 10.1021/jm00050a005 HaCaT 1
7990108 10.1021/jm00050a005 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine