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Compound Detail

CHEMBL4644938

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C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644938
Phase Preclinical
Structure Type MOL
InChI Key FIUCLBJMUGCQTF-LLVKDONJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

357.9
MW (Da)
4.06
ALogP
5
HBA
2
HBD
75.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClN5O
MW 357.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.58

Activity Summary

IC50 8 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 7.25 7.2433 56.0 3
Unchecked
CHEMBL612545
 IC50 7.24 7.17 58.0 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 7.1 7.1 80.0 2
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.1 6.1 787.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 56.0 nM 7.25 Inhibition of PDE9A (unknown origin) 33412421
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 58.0 nM 7.24 Inhibition of PDE9A (181 to 506 residues) (unknown origin) using [3H]-cGMP subst... 32603117
Unchecked IC50 = 58.0 nM 7.24 Inhibition of PDE9 (unknown origin) by fluorescent based assay 38000211
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 58.0 nM 7.24 Inhibition of PDE9A (181 to 506 residues) (unknown origin) using [3H]-cGMP subst... 37536210
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 80.0 nM 7.1 Inhibition of PDE1B (146 to 506 residues) (unknown origin) using [3H]-cGMP subst... 32603117
Unchecked IC50 = 80.0 nM 7.1 Inhibition of PDE1 (unknown origin) 38000211
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 80.0 nM 7.1 Inhibition of PDE1B2 (10 to 487 residues) (unknown origin) using [3H]-cGMP subst... 37536210
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 787.0 nM 6.1 Inhibition of PDE5A1 (535 to 860 residues) (unknown origin) using [3H]-cGMP subs... 37536210

Literature References

PubMed DOI Target Context # Activities
38000211 10.1016/j.ejmech.2023.115967 Unchecked 2
32603117 10.1021/acs.jmedchem.0c00711 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
32603117 10.1021/acs.jmedchem.0c00711 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
33412421 10.1016/j.ejmech.2020.113123 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
37536210 10.1016/j.ejmech.2023.115682 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
37536210 10.1016/j.ejmech.2023.115682 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
37536210 10.1016/j.ejmech.2023.115682 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine