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Compound Detail

CHEMBL3360413

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

Basic Information

ChEMBL ID CHEMBL3360413
Phase Preclinical
Structure Type MOL
InChI Key NGJKWXIPEUHCJA-LBPRGKRZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
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 3 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.48 5.48 3300.0 1
Phosphodiesterase 4
CHEMBL2093863
 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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 3300.0 nM 5.48 Inhibition of PDE5A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025
Phosphodiesterase 4 IC50 = 15700.0 nM 4.8 Inhibition of PDE4D2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 18000.0 nM 4.75 Inhibition of PDE1B2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP... 25432025

Literature References

PubMed DOI Target Context # Activities
25432025 10.1021/jm500836h Unchecked 3
25432025 10.1021/jm500836h ADMET 2
25432025 10.1021/jm500836h Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
25432025 10.1021/jm500836h Phosphodiesterase 4 1
25432025 10.1021/jm500836h cGMP-specific 3',5'-cyclic phosphodiesterase 1
25432025 10.1021/jm500836h High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
25432025 10.1021/jm500836h High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
25432025 10.1021/jm500836h cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
25432025 10.1021/jm500836h cGMP-dependent 3',5'-cyclic phosphodiesterase 1
25432025 10.1021/jm500836h cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
25432025 10.1021/jm500836h Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine