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Compound Detail

CHEMBL4067473

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O=C(NOC1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067473
Phase Preclinical
Structure Type MOL
InChI Key NUMXFMTURPNLSU-DFWWGSRDSA-M
Parent Compound CHEMBL4116803
Active Moiety CHEMBL4116803
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
-1.60
ALogP
7
HBA
3
HBD
137.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N4NaO7S
MW 372.34
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of Escherichia coli PBP2 28594170

Literature References

PubMed DOI Target Context # Activities
28594170 10.1021/acs.jmedchem.7b00215 Escherichia coli 1
28594170 10.1021/acs.jmedchem.7b00215 Pseudomonas aeruginosa 1
28594170 10.1021/acs.jmedchem.7b00215 Enterobacter 1
28594170 10.1021/acs.jmedchem.7b00215 Unchecked 1

Data from ChEMBL 36 via Core Engine