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Compound Detail

CHEMBL3358575

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C=C(C(=O)OCC)C(OCCC(=O)OCC)c1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358575
Phase Preclinical
Structure Type MOL
InChI Key JDQPIQFLBWNTAU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.2
MW (Da)
4.12
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20Cl2O5
MW 375.25
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.28

Activity Summary

EC50 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.9 6.9 125.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 125.89 nM 6.9 Antipyroptotic activity in PMA-differentiated and LPS-primed human THP1 cells as... 25418070
NON-PROTEIN TARGET EC50 = 125.89 nM 6.9 Antipyroptotic activity in PMA-differentiated and LPS-primed human THP1 cells as... 25418070

Literature References

PubMed DOI Target Context # Activities
25418070 10.1021/jm501072b NON-PROTEIN TARGET 4
25418070 10.1021/jm501072b ADMET 1

Data from ChEMBL 36 via Core Engine