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Compound Detail

CHEMBL3654368

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COc1ccc(COc2nc(N3CCC4(CC3)CC4)ncc2C(=O)NCc2ccccn2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3654368
Phase Preclinical
Structure Type MOL
InChI Key XAXNQDDRESESHR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.0
MW (Da)
4.42
ALogP
7
HBA
1
HBD
89.5
PSA (Ų)
0.50
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 C26H28ClN5O3
MW 494.00
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 9.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.73 9.73 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.1858 nM 9.73 Caliper Mobility-Shift Assay: A sample to be tested is precisely weighed, dissol... -

Data from ChEMBL 36 via Core Engine