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Compound Detail

CHEMBL1243121

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CCCc1cc(O)c(Oc2ccc(C(N)=O)cc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243121
Phase Preclinical
Structure Type MOL
InChI Key CMVBMQWZJPIHQI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.94
ALogP
4
HBA
3
HBD
92.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO4
MW 287.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.08

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-acyl carrier reductase
CHEMBL1250368
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-acyl carrier reductase IC50 = 280.0 nM 6.55 Inhibition of Toxoplasma gondii enoyl reductase 20698542

Literature References

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

Data from ChEMBL 36 via Core Engine