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Compound Detail

CHEMBL323480

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CCCCCCC(NC(=O)c1ccco1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323480
Phase Preclinical
Structure Type MOL
InChI Key YUBVEMNMFILFJC-BBQAJUCSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.67
ALogP
5
HBA
2
HBD
97.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N2O5
MW 470.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chymotrypsinogen B
CHEMBL3063
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chymotrypsinogen B IC50 = 12000.0 nM 4.92 In vitro inhibition of bovine alpha chymotrypsin. 9925737

Literature References

PubMed DOI Target Context # Activities
9925737 10.1021/jm980562h Chymotrypsinogen B 1
9925737 10.1021/jm980562h Trypsin II 1
9925737 10.1021/jm980562h ADMET 1

Data from ChEMBL 36 via Core Engine