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Compound Detail

CHEMBL5279656

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CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279656
Phase Preclinical
Structure Type MOL
InChI Key NTCCRGGIJNDEAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.3
MW (Da)
3.32
ALogP
5
HBA
3
HBD
104.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H23Cl2N3O4
MW 428.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme 2
CHEMBL3736
 IC50 9.36 9.36 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme 2 IC50 = 0.44 nM 9.36 Inhibition of human recombinant ACE2 at 50 uM using (7Mca-Y-V-A- D -A-P- K(Knp) ... 32539378

Literature References

PubMed DOI Target Context # Activities
32539378 10.1021/acs.jmedchem.0c00502 Angiotensin-converting enzyme 2 1

Data from ChEMBL 36 via Core Engine