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Compound Detail

CHEMBL2206671

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CC(C)C[C@@H](CO)NC(=O)C1O[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206671
Phase Preclinical
Structure Type MOL
InChI Key YLFMGINTBAGZCH-KWEKYREISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
0.66
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.74
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 C19H26N2O5
MW 362.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Secreted aspartic protease 2
CHEMBL6021
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Secreted aspartic protease 2 IC50 = 1100.0 nM 5.96 Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophoto... 23123016

Literature References

PubMed DOI Target Context # Activities
23123016 10.1016/j.bmc.2012.09.031 Secreted aspartic protease 2 1

Data from ChEMBL 36 via Core Engine