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Compound Detail

CHEMBL3654364

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COc1ccc(COc2nc(N3CC4CC4C3)ncc2C(=O)NCc2cnc(C)cn2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3654364
Phase Preclinical
Structure Type MOL
InChI Key AMBRYILSQYFVJA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

481.0
MW (Da)
3.20
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.52
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 C24H25ClN6O3
MW 480.96
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.28 9.28 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.5287 nM 9.28 Caliper Mobility-Shift Assay: A sample to be tested is precisely weighed, dissol... -

Data from ChEMBL 36 via Core Engine