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Compound Detail

CHEMBL2392775

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CC(CCC(=O)O)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2392775
Phase Preclinical
Structure Type MOL
InChI Key RXARJPRVMJJOJO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.1
MW (Da)
5.88
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14Cl4O4
MW 424.11
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25000.0 nM 4.6 Inhibition of rabbit skeletal muscle sarco/endoplasmic reticulum calcium ATPase ... 23643898

Literature References

PubMed DOI Target Context # Activities
23643898 10.1016/j.bmc.2013.04.012 Unchecked 1

Data from ChEMBL 36 via Core Engine