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Compound Detail

CHEMBL4167651

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CC(=O)N1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167651
Phase Preclinical
Structure Type MOL
InChI Key AISIPTVVQKNVFI-GFMRDNFCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.30
ALogP
4
HBA
2
HBD
82.0
PSA (Ų)
0.64
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 C22H17N3O3S
MW 403.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 7.97 7.97 10.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 10.67 nM 7.97 Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substr... 29032034

Literature References

PubMed DOI Target Context # Activities
29032034 10.1016/j.ejmech.2017.09.076 No relevant target 2
29032034 10.1016/j.ejmech.2017.09.076 Angiotensin-converting enzyme 2
29032034 10.1016/j.ejmech.2017.09.076 DNA 1

Data from ChEMBL 36 via Core Engine