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Compound Detail

CHEMBL421528

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COc1ccc(C2=NN(Cc3ccccc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421528
Phase Preclinical
Structure Type MOL
InChI Key ACCZCVFKTVIVJV-RBUKOAKNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.03
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.74
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 C23H24N2O3
MW 376.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.4 8.4 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 3.981 nM 8.4 Inhibition of PDE4 in the cytosol of human neutrophils 11472205
Phosphodiesterase 4 IC50 = 4.0 nM 8.4 Inhibition of PDE4 (unknown origin) 32255344

Literature References

PubMed DOI Target Context # Activities
11472205 10.1021/jm010837k Phosphodiesterase 4 1
32255344 10.1021/acs.jmedchem.9b02170 Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine