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Compound Detail

CHEMBL492713

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CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492713
Phase Preclinical
Structure Type MOL
InChI Key NCJDTPAQHOTYSV-APPZFPTMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
-1.69
ALogP
5
HBA
7
HBD
172.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H24N6O5
MW 344.37
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.15

Activity Summary

IC50 2 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chitinase A
CHEMBL5423
 IC50 5.18 5.18 6600.0 1
Chitinase B
CHEMBL5348
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chitinase A IC50 = 6600.0 nM 5.18 Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ... 19297173
Chitinase B IC50 = 64000.0 nM 4.19 Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ... 19297173

Literature References

PubMed DOI Target Context # Activities
19297173 10.1016/j.bmc.2009.02.047 Chitinase A 1
19297173 10.1016/j.bmc.2009.02.047 Chitinase B 1
19297173 10.1016/j.bmc.2009.02.047 Chitinase C1 1

Data from ChEMBL 36 via Core Engine