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Compound Detail

CHEMBL283179

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CCOC(=O)c1sc2c(=O)n(CC)nc(-c3cccc([N+](=O)[O-])c3)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283179
Phase Preclinical
Structure Type MOL
InChI Key KQGNTSRCGCOTAJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.54
ALogP
8
HBA
0
HBD
104.3
PSA (Ų)
0.38
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 C18H17N3O5S
MW 387.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.89

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2094267
 IC50 6.4 6.4 400.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 400.0 nM 6.4 Displacement of [3H]rolipram from rat brain membranes 9154964
Phosphodiesterase 4 IC50 = 1300.0 nM 5.89 Inhibition of guinea pig ventricular Phosphodiesterase 4 9154964

Literature References

PubMed DOI Target Context # Activities
9154964 10.1021/jm970105l Phosphodiesterase 4 3
9154964 10.1021/jm970105l Phosphodiesterase 3 1

Data from ChEMBL 36 via Core Engine