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Compound Detail

CHEMBL298282

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CCCOc1ccc(-c2ccc(C)s2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298282
Phase Preclinical
Structure Type MOL
InChI Key RUHZMCKGVNYCMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.46
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.54
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 C21H22N4O2S
MW 394.50
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 100.0 mmHg hr-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 4.0 nM 8.4 Inhibition of Phosphodiesterase 5 from human 8648603

Literature References

PubMed DOI Target Context # Activities
8648603 10.1021/jm950812j cGMP-specific 3',5'-cyclic phosphodiesterase 2
8648603 10.1021/jm950812j Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine