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Compound Detail

CHEMBL1650866

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CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650866
Phase Preclinical
Structure Type MOL
InChI Key PFUKSWGPHRDSII-WIYYLYMNSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

428.3
MW (Da)
4.18
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19Cl2N3O2
MW 428.32
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.64

Activity Summary

IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.7 8.7 2.0 2
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 7.96 7.47 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization ... 21189023
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2.0 nM 8.7 Inhibition of human recombinant PDE5A-mediated hydrolysis of cGMP after 30 mins ... 21189023
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 11.0 nM 7.96 Inhibition of human recombinant PDE11A-mediated hydrolysis of cGMP after 30 mins... 21189023
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 104.0 nM 6.98 Inhibition of human recombinant PDE11A-mediated hydrolysis of cAMP after 30 mins... 21189023

Literature References

PubMed DOI Target Context # Activities
21189023 10.1021/jm100842v cGMP-specific 3',5'-cyclic phosphodiesterase 3
21189023 10.1021/jm100842v MDA-MB-231 2
21189023 10.1021/jm100842v cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 2
21189023 10.1021/jm100842v Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 2
21189023 10.1021/jm100842v 3',5'-cyclic-AMP phosphodiesterase 4B 1
21189023 10.1021/jm100842v Unchecked 1

Data from ChEMBL 36 via Core Engine