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Compound Detail

CHEMBL4649493

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C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649493
Phase Preclinical
Structure Type MOL
InChI Key MALBQEMKPLLDHN-QGZVFWFLSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

448.0
MW (Da)
5.58
ALogP
6
HBA
1
HBD
64.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClN5O
MW 447.97
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.59

Activity Summary

IC50 3 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
CHEMBL4619
 IC50 8.33 8.33 4.7 2
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
CHEMBL4425
 IC50 7.64 7.64 23.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.008333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 4.7 nM 8.33 Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP subs... 32603117
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C IC50 = 4.7 nM 8.33 Inhibition of PDE1C (unknown origin) 33412421
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B IC50 = 23.0 nM 7.64 Inhibition of PDE1B (146 to 506 residues) (unknown origin) using [3H]-cGMP subst... 32603117

Literature References

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

Data from ChEMBL 36 via Core Engine