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Compound Detail

CHEMBL132156

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CCCCc1ccc(Oc2nc(NCc3ccccc3)c3sccc3n2)cc1

Basic Information

ChEMBL ID CHEMBL132156
Phase Preclinical
Structure Type MOL
InChI Key HGDIBFWWFSHVPS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
6.44
ALogP
5
HBA
1
HBD
47.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3OS
MW 389.52
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.28

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 Inhibitory activity against phosphodiesterase 4 isolated from guinea pig ventric... 9767640

Literature References

PubMed DOI Target Context # Activities
9767640 10.1021/jm981012m Phosphodiesterase 4 2
9767640 10.1021/jm981012m Phosphodiesterase 3 1

Data from ChEMBL 36 via Core Engine