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Compound Detail

CHEMBL74043

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CCCCC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74043
Phase Preclinical
Structure Type MOL
InChI Key QSTGMGZXIKRTIF-ZYFYDLNSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
2.59
ALogP
6
HBA
5
HBD
154.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H41N3O7
MW 507.63
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.23

Activity Summary

IC50 1 meas. best 4.75
Ki 1 meas. best 10.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pepsin A
CHEMBL2714
 Ki 10.75 10.75 0.0 1
Pepsin A
CHEMBL2714
 IC50 4.75 4.75 17700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pepsin A Ki = 0.0177 nM 10.75 Compound was measured for the apparent inhibition constant at pepsin 2067002
Pepsin A IC50 = 17700.0 nM 4.75 Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin. 2067002

Literature References

PubMed DOI Target Context # Activities
2067002 10.1021/jm00111a054 Pepsin A 2

Data from ChEMBL 36 via Core Engine