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Compound Detail

CHEMBL22906

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CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2cc3[nH]cnc3cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22906
Phase Preclinical
Structure Type MOL
InChI Key OJQQFXIVAUZCJB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
2.60
ALogP
8
HBA
2
HBD
124.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O4S
MW 482.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.28 8.28 5.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 5.3 nM 8.28 Inhibition of phosphodiesterase type 5 (PDE5) of human platelets 10753463

Literature References

PubMed DOI Target Context # Activities
10753463 10.1021/jm000081+ Unchecked 4
10753463 10.1021/jm000081+ cGMP-specific 3',5'-cyclic phosphodiesterase 1
10753463 10.1021/jm000081+ Phosphodiesterase 3 and 5 (PDE3 and PDE5) 1

Data from ChEMBL 36 via Core Engine