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Compound Detail

CHEMBL1243023

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CC(C)(C)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243023
Phase Preclinical
Structure Type MOL
InChI Key ADAIXZRFHNMDSG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

373.7
MW (Da)
6.39
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl3O3
MW 373.66
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-acyl carrier reductase
CHEMBL1250368
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-acyl carrier reductase IC50 = 3000.0 nM 5.52 Inhibition of Toxoplasma gondii enoyl reductase 20698542

Literature References

PubMed DOI Target Context # Activities
20698542 10.1021/jm9017724 HFF 2
20698542 10.1021/jm9017724 Toxoplasma gondii 2
20698542 10.1021/jm9017724 Enoyl-acyl carrier reductase 1

Data from ChEMBL 36 via Core Engine