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Compound Detail

CHEMBL2005280

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O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2005280
Phase Preclinical
Structure Type MOL
InChI Key JHALWMSZGCVVEM-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
-1.84
ALogP
6
HBA
3
HBD
121.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H21N3O6
MW 303.31
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.48

Activity Summary

Ki 2 meas. best 5.29
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase NDM-1
CHEMBL4295540
 IC50 6.96 6.96 109.5 1
Beta-lactamase NDM-1
CHEMBL4295540
 Ki 5.29 5.29 5110.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 Ki 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase NDM-1 IC50 = 109.5 nM 6.96 Inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM substrate incubated... 29248295
Beta-lactamase NDM-1 Ki = 5110.0 nM 5.29 Non-competitive inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM sub... 29248295
Metallo-beta-lactamase type 2 Ki = 5100.0 nM 5.29 Inhibition of bacterial NDM-1 38109811

Literature References

PubMed DOI Target Context # Activities
30776696 10.1016/j.ejmech.2019.01.083 Unchecked 18
29248295 10.1016/j.bmcl.2017.10.074 Beta-lactamase NDM-1 10
30776696 10.1016/j.ejmech.2019.01.083 Escherichia coli 9
30776696 10.1016/j.ejmech.2019.01.083 Enterobacter cloacae 5
29248295 10.1016/j.bmcl.2017.10.074 Unchecked 4
30776696 10.1016/j.ejmech.2019.01.083 Klebsiella pneumoniae 4
30776696 10.1016/j.ejmech.2019.01.083 Metallo-beta-lactamase NDM-4 4
29248295 10.1016/j.bmcl.2017.10.074 Metallo-beta-lactamase type 2 2
29248295 10.1016/j.bmcl.2017.10.074 Escherichia coli 2
30262427 10.1016/j.bmcl.2018.09.028 Unchecked 2
30262427 10.1016/j.bmcl.2018.09.028 Metallo-beta-lactamase NDM-4 1
30776696 10.1016/j.ejmech.2019.01.083 Proteus mirabilis 1
30776696 10.1016/j.ejmech.2019.01.083 Citrobacter freundii 1
34225181 10.1016/j.ejmech.2021.113667 Escherichia coli 1
38109811 10.1016/j.bmc.2023.117559 Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine