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Compound Detail

CHEMBL3113932

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O=C(OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3113932
Phase Preclinical
Structure Type MOL
InChI Key FEGNNXIOTUDYKF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

508.4
MW (Da)
6.92
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21Cl2F2NO4
MW 508.35
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.94 8.94 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1.14 nM 8.94 Inhibition of PDE4 isolated from human U937 cells assessed as reduction in cAMP ... 24400806

Literature References

PubMed DOI Target Context # Activities
24400806 10.1021/jm401549m Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine