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Compound Detail

CHEMBL328620

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C[S+]([O-])c1ccccc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328620
Phase Preclinical
Structure Type MOL
InChI Key MSRHKZWBXJVNAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
1.66
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O3S
MW 380.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 100000.0 nM 4.0 Inhibition of PDE4 9873649

Literature References

PubMed DOI Target Context # Activities
9873649 10.1016/s0960-894x(98)00524-1 Phosphodiesterase 4 2

Data from ChEMBL 36 via Core Engine