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Compound Detail

CHEMBL422828

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O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1c(Cl)cncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422828
Phase Preclinical
Structure Type MOL
InChI Key QAKNZVRYHIPLTM-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.3
MW (Da)
3.88
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16Cl2N4O2
MW 451.31
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 4700.0 nM 5.33 Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell l... 11123995

Literature References

PubMed DOI Target Context # Activities
11123995 10.1021/jm000315p Phosphodiesterase 4 1
11123995 10.1021/jm000315p Phosphodiesterase 3 1
11123995 10.1021/jm000315p Phosphodiesterase, PDE1/PDE5 1

Data from ChEMBL 36 via Core Engine