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Compound Detail

CHEMBL1650676

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CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650676
Phase Preclinical
Structure Type MOL
InChI Key VMUZDXCLODOOOJ-PKOBYXMFSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.3
MW (Da)
4.77
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.61
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 C21H17Cl2N3O2
MW 414.29
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 6 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.15 8.15 7.0 2
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 5.82 5.355 1500.0 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 5.44 5.44 3600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.27 5.27 5370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 7.0 nM 8.15 Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization ... 21189023
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 7.0 nM 8.15 Inhibition of human recombinant PDE5A-mediated hydrolysis of cGMP after 30 mins ... 21189023
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 1500.0 nM 5.82 Inhibition of human recombinant PDE11A-mediated hydrolysis of cGMP after 30 mins... 21189023
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3600.0 nM 5.44 Inhibition of human recombinant PDE4B-mediated hydrolysis of cAMP after 30 mins ... 21189023
MDA-MB-231 IC50 = 5370.0 nM 5.27 Growth inhibition of human MDA-MB-231 cells after 72 hrs by luminescence assay 21189023
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 13000.0 nM 4.89 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