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Compound Detail

CHEMBL2178115

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COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178115
Phase Preclinical
Structure Type MOL
InChI Key NGJKWXIPEUHCJA-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
3.21
ALogP
7
HBA
3
HBD
113.9
PSA (Ų)
0.43
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 C21H19ClN6O3
MW 438.88
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.85

Activity Summary

IC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 8.22 7.95 6.0 2
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.48 5.48 3300.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 4.8 4.8 15700.0 1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 4.75 4.75 18000.0 1
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A
CHEMBL4640
 IC50 4.0 4.0 100000.0 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 = 6.0 nM 8.22 Inhibition Assay: Inhibition activities of all the N-substituted pyrazolo [3,4-d... -
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 21.0 nM 7.68 Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) exp... 22985069
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 3300.0 nM 5.48 Binding affinity to human PDE5A1 catalytic domain (535 to 860 amino acid residue... 22985069
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 15700.0 nM 4.8 Binding affinity to PDE4D2 catalytic domain (86 to 413 amino acid residues) expr... 22985069
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 18000.0 nM 4.75 Binding affinity to PDE1B catalytic domain (1 to 516 amino acid residues) using ... 22985069
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A IC50 = 100000.0 nM 4.0 Binding affinity to PDE8A1 catalytic domain (480 to 820 amino acid residues) usi... 22985069

Literature References

PubMed DOI Target Context # Activities
22985069 10.1021/jm301189c Unchecked 8
22985069 10.1021/jm301189c cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
22985069 10.1021/jm301189c High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
22985069 10.1021/jm301189c High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
22985069 10.1021/jm301189c cGMP-specific 3',5'-cyclic phosphodiesterase 1
22985069 10.1021/jm301189c 3',5'-cyclic-AMP phosphodiesterase 4D 1
22985069 10.1021/jm301189c cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
22985069 10.1021/jm301189c cGMP-dependent 3',5'-cyclic phosphodiesterase 1
22985069 10.1021/jm301189c Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
22985069 10.1021/jm301189c High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1

Data from ChEMBL 36 via Core Engine