Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4450418

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450418
Phase Preclinical
Structure Type MOL
InChI Key RYJWKSOILDDAHI-RIHPBJNCSA-M
Parent Compound CHEMBL4598144
Active Moiety CHEMBL4598144
1
Targets
18
Activities
3
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

247.2
MW (Da)
-0.49
ALogP
5
HBA
1
HBD
110.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H8N3NaO5S
MW 269.21
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.21

Activity Summary

IC50 6 meas. best 8.7
Kd 6 meas. best 8.85
Ki 6 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.85 7.78 1.4 6
Unchecked
CHEMBL612545
 IC50 8.7 8.02 2.0 6
Unchecked
CHEMBL612545
 Ki 6.54 5.66 290.0 6

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4333 hr Bacteria
T1/2 0.2 hr Bacteria
T1/2 0.06833 hr Bacteria
T1/2 0.3833 hr Bacteria
T1/2 0.4833 hr Bacteria
T1/2 0.2167 hr Bacteria

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.4 nM 8.85 Binding affinity to bacteria OXA-48 assessed as dissociation constant 29627985
Unchecked Kd = 1.9 nM 8.72 Binding affinity to bacteria KPC-2 assessed as dissociation constant 29627985
Unchecked IC50 = 2.0 nM 8.7 Inhibition of beta lactamase OXA-48 in Enterobacter cloacae assessed as decrease... 33306385
Unchecked IC50 = 3.0 nM 8.52 Inhibition of beta lactamase AmpC in Enterobacter cloacae assessed as decrease i... 33306385
Unchecked IC50 = 4.0 nM 8.4 Inhibition of beta lactamase CTXM-15 in Enterobacter cloacae assessed as decreas... 33306385
Unchecked IC50 = 8.0 nM 8.1 Inhibition of beta lactamase KPC-2 in Enterobacter cloacae assessed as decrease ... 33306385
Unchecked Kd = 29.0 nM 7.54 Binding affinity to bacteria Oxa-23 assessed as dissociation constant 29627985
Unchecked Kd = 42.0 nM 7.38 Binding affinity to bacteria OXA-23/40 assessed as dissociation constant 29627985
Unchecked Kd = 53.0 nM 7.28 Binding affinity to bacteria ADC-7 assessed as dissociation constant 29627985
Unchecked IC50 = 59.0 nM 7.23 Inhibition of bacteria beta lactamase OXA-23 assessed as decrease in enzyme acti... 33306385
Unchecked IC50 = 67.0 nM 7.17 Inhibition of beta lactamase TEM-1 in Enterobacter cloacae assessed as decrease ... 33306385
Unchecked Kd = 124.0 nM 6.91 Binding affinity to bacteria PDC-3 assessed as dissociation constant 29627985
Unchecked Ki = 290.0 nM 6.54 Inhibition of bacteria OXA-48 assessed as apparent inhibition constant using nit... 29627985
Unchecked Ki = 320.0 nM 6.5 Inhibition of bacteria KPC-2 assessed as apparent inhibition constant using nitr... 29627985
Unchecked Ki = 3800.0 nM 5.42 Inhibition of bacteria PDC-3 assessed as apparent inhibition constant using nitr... 29627985
Unchecked Ki = 5000.0 nM 5.3 Inhibition of bacteria OXA-23/40 assessed as apparent inhibition constant using ... 29627985
Unchecked Ki = 8000.0 nM 5.1 Inhibition of bacteria OXA-23 assessed as apparent inhibition constant using nit... 29627985
Unchecked Ki = 8000.0 nM 5.1 Inhibition of bacteria ADC-7 assessed as apparent inhibition constant using nitr... 29627985

Literature References

PubMed DOI Target Context # Activities
29627985 10.1021/acs.jmedchem.8b00091 Klebsiella pneumoniae 100
29627985 10.1021/acs.jmedchem.8b00091 Acinetobacter baumannii 86
29627985 10.1021/acs.jmedchem.8b00091 Unchecked 36
29627985 10.1021/acs.jmedchem.8b00091 Escherichia coli 30
29627985 10.1021/acs.jmedchem.8b00091 Pseudomonas aeruginosa 25
33306385 10.1021/acs.jmedchem.0c01535 Unchecked 18
31663735 10.1021/acs.jmedchem.9b01279 Unchecked 6
33306385 10.1021/acs.jmedchem.0c01535 Klebsiella pneumoniae 3
33306385 10.1021/acs.jmedchem.0c01535 Enterobacter cloacae 1
33306385 10.1021/acs.jmedchem.0c01535 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine