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Compound Detail

CHEMBL2171359

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CC(=O)Oc1c2ccccc2c(OC(C)=O)c2oc(C(=O)c3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171359
Phase Preclinical
Structure Type MOL
InChI Key IYEASFHWOMFTAA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
4.67
ALogP
6
HBA
0
HBD
82.8
PSA (Ų)
0.29
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 C23H16O6
MW 388.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 920.0 nM 6.04 Antihyperproliferative activity against human HaCaT cells after 48 hrs by phase ... 22845014

Literature References

PubMed DOI Target Context # Activities
22845014 10.1021/jm3009597 HaCaT 2

Data from ChEMBL 36 via Core Engine