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Compound Detail

CHEMBL456548

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CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)NC(=O)N23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456548
Phase Preclinical
Structure Type MOL
InChI Key XATHDQDHNCBCBU-MJGOQNOKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.13
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O3
MW 361.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.7 7.7 19.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 19.95 nM 7.7 Inhibition of PDE5 18656371

Literature References

PubMed DOI Target Context # Activities
18656371 10.1016/j.bmc.2008.07.022 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine