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Compound Detail

CHEMBL1094249

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CCOCCn1nc(C)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094249
Phase Preclinical
Structure Type MOL
InChI Key GJIPNAIUFBLBDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.92
ALogP
9
HBA
2
HBD
118.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N7O3
MW 439.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.05 nM 10.3 Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scint... 20443228

Literature References

PubMed DOI Target Context # Activities
20443228 10.1016/j.bmcl.2010.03.111 Unchecked 2
20443228 10.1016/j.bmcl.2010.03.111 cGMP-specific 3',5'-cyclic phosphodiesterase 1
20443228 10.1016/j.bmcl.2010.03.111 Liver microsomes 1

Data from ChEMBL 36 via Core Engine