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Compound Detail

CHEMBL192779

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COc1ccc(-c2ccc(=O)n(CCCCCCN=C(N)N)n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192779
Phase Preclinical
Structure Type MOL
InChI Key UFKORLZWSOQBQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
1.76
ALogP
6
HBA
2
HBD
117.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N5O3
MW 373.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 60000.0 nM 4.22 In vitro inhibition of bovine smooth muscle phosphodiesterase 4 15916433

Literature References

PubMed DOI Target Context # Activities
15916433 10.1021/jm050063y Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine