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Compound Detail

CHEMBL1650664

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COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650664
Phase Preclinical
Structure Type MOL
InChI Key GRNZPDVXMDBGHG-IAGOWNOFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.3
MW (Da)
4.25
ALogP
3
HBA
2
HBD
54.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16Cl2N2O2
MW 375.26
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 7200.0 nM 5.14 Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization ... 21189023

Literature References

PubMed DOI Target Context # Activities
21189023 10.1021/jm100842v MDA-MB-231 2
21189023 10.1021/jm100842v cGMP-specific 3',5'-cyclic phosphodiesterase 2

Data from ChEMBL 36 via Core Engine