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Compound Detail

CHEMBL433772

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Cc1cn(C2C=CC(COC(=O)CNC(=O)c3ccncn3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433772
Phase Preclinical
Structure Type MOL
InChI Key XJSCGSRINVOPKW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
-0.94
ALogP
9
HBA
2
HBD
145.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N5O6
MW 387.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.29

Activity Summary

EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 6.28 6.28 520.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 520.0 nM 6.28 Effective concentration of compound achieving 50% protection in CEM cell lines a... 14980640

Literature References

PubMed DOI Target Context # Activities
14980640 10.1016/j.bmcl.2004.01.007 Klebsiella pneumoniae 2
14980640 10.1016/j.bmcl.2004.01.007 Vibrio cholerae 2
14980640 10.1016/j.bmcl.2004.01.007 CCRF-CEM 2
14980640 10.1016/j.bmcl.2004.01.007 Pseudomonas aeruginosa 1
14980640 10.1016/j.bmcl.2004.01.007 Priestia megaterium 1
14980640 10.1016/j.bmcl.2004.01.007 Salmonella typhimurium 1
14980640 10.1016/j.bmcl.2004.01.007 Proteus mirabilis 1
14980640 10.1016/j.bmcl.2004.01.007 Proteus vulgaris 1
14980640 10.1016/j.bmcl.2004.01.007 Edwardsiella tarda 1
14980640 10.1016/j.bmcl.2004.01.007 Escherichia coli 1
14980640 10.1016/j.bmcl.2004.01.007 Vibrio parahaemolyticus 1
14980640 10.1016/j.bmcl.2004.01.007 Vibrio fluvialis 1
14980640 10.1016/j.bmcl.2004.01.007 Vibrio mimicus 1
14980640 10.1016/j.bmcl.2004.01.007 Staphylococcus aureus 1
14980640 10.1016/j.bmcl.2004.01.007 Morganella morganii 1
14980640 10.1016/j.bmcl.2004.01.007 Plesiomonas shigelloides 1
14980640 10.1016/j.bmcl.2004.01.007 Shigella boydii 1
14980640 10.1016/j.bmcl.2004.01.007 Shigella sonnei 1
14980640 10.1016/j.bmcl.2004.01.007 ADMET 1
14980640 10.1016/j.bmcl.2004.01.007 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine