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Compound Detail

CHEMBL2333220

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COc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333220
Phase Preclinical
Structure Type MOL
InChI Key YMTICTKFJDXTTA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
3.94
ALogP
6
HBA
2
HBD
81.4
PSA (Ų)
0.66
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 C21H21ClN4O2
MW 396.88
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 3 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.57 9.485 0.3 2
Phosphodiesterase 6
CHEMBL2097163
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.27 nM 9.57 Inhibition of PDE5 (unknown origin) -
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.4 nM 9.4 Inhibition of PDE5 (unknown origin) using FAM-cGMP as substrate after 60 mins by... 23313637
Phosphodiesterase 6 IC50 = 5100.0 nM 5.29 Inhibition of PDE6 (unknown origin) using FAM-cGMP as substrate after 60 mins by... 23313637

Literature References

PubMed DOI Target Context # Activities
23313637 10.1016/j.ejmech.2012.12.009 Unchecked 10
23313637 10.1016/j.ejmech.2012.12.009 Phosphodiesterase 1 1
23313637 10.1016/j.ejmech.2012.12.009 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
23313637 10.1016/j.ejmech.2012.12.009 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
23313637 10.1016/j.ejmech.2012.12.009 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
23313637 10.1016/j.ejmech.2012.12.009 Phosphodiesterase 8 1
23313637 10.1016/j.ejmech.2012.12.009 Phosphodiesterase 7 1
23313637 10.1016/j.ejmech.2012.12.009 Phosphodiesterase 6 1
23313637 10.1016/j.ejmech.2012.12.009 Phosphodiesterase 4 1
23313637 10.1016/j.ejmech.2012.12.009 Phosphodiesterase 3 1
23313637 10.1016/j.ejmech.2012.12.009 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
23313637 10.1016/j.ejmech.2012.12.009 cGMP-specific 3',5'-cyclic phosphodiesterase 1
- 10.1039/C5MD00419E cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine