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Compound Detail

CHEMBL5288189

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O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCNC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5288189
Phase Preclinical
Structure Type MOL
InChI Key NAURQUDBIPQVFZ-HLTSFMKQSA-N
1
Targets
6
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
-2.25
ALogP
7
HBA
4
HBD
157.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N5O7S
MW 377.38
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

Kd 3 meas. best 8.2
Ki 3 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.2 7.7133 6.3 3
Unchecked
CHEMBL612545
 Ki 6.89 5.81 130.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.55 hr Bacteria
T1/2 0.2167 hr Bacteria
T1/2 0.04833 hr Bacteria
t1/2 - - Bacteria
t1/2 - - Bacteria
t1/2 - - Bacteria

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 6.3 nM 8.2 Binding affinity to bacteria PDC-3 assessed as dissociation constant 29627985
Unchecked Kd = 29.0 nM 7.54 Binding affinity to bacteria ADC-7 assessed as dissociation constant 29627985
Unchecked Kd = 40.0 nM 7.4 Binding affinity to bacteria KPC-2 assessed as dissociation constant 29627985
Unchecked Ki = 130.0 nM 6.89 Inhibition of bacteria PDC-3 assessed as apparent inhibition constant using nitr... 29627985
Unchecked Ki = 3700.0 nM 5.43 Inhibition of bacteria ADC-7 assessed as apparent inhibition constant using nitr... 29627985
Unchecked Ki = 7800.0 nM 5.11 Inhibition of bacteria KPC-2 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 70
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

Data from ChEMBL 36 via Core Engine