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Compound Detail

CHEMBL2028917

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COC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028917
Phase Preclinical
Structure Type MOL
InChI Key DGRSHIJYVOGWDO-GJZGRUSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
0.26
ALogP
5
HBA
4
HBD
125.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N4O5
MW 378.43
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

Ki 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Papain
CHEMBL4779
 Ki 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Papain Ki = 61.0 nM 7.21 In vitro inhibition of papain. 12213061

Literature References

PubMed DOI Target Context # Activities
12213061 10.1021/jm020850k Papain 1

Data from ChEMBL 36 via Core Engine