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Compound Detail

CHEMBL421347

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421347
Phase Preclinical
Structure Type MOL
InChI Key VQMKXNJTGPRWCC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
5.87
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O3
MW 436.60
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 8.9 8.9 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 1.259 nM 8.9 Inhibition of phosphodiesterase 4 (PDE4) in human neutrophils 11472206

Literature References

PubMed DOI Target Context # Activities
11472206 10.1021/jm010838c Phosphodiesterase 4 1
11472206 10.1021/jm010838c Phosphodiesterase 3 1

Data from ChEMBL 36 via Core Engine