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Compound Detail

CHEMBL3113931

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O=C(Cc1ccccc1)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3113931
Phase Preclinical
Structure Type MOL
InChI Key KLQWQRAVJHQKOI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

522.4
MW (Da)
6.85
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23Cl2F2NO4
MW 522.38
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.97 8.97 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1.06 nM 8.97 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