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Compound Detail

CHEMBL4463697

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NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463697
Phase Preclinical
Structure Type MOL
InChI Key PFZUWUXKQPRWAL-NOLJZWGESA-N
2
Targets
32
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28BN3O5
MW 389.26

Activity Summary

IC50 31 meas. best 9.4
Ki 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.4 7.1023 0.4 30
BlaVIM-1
CHEMBL1255155
 IC50 8.1 8.1 7.9 1
Unchecked
CHEMBL612545
 Ki 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16189.0 ng.hr.mL-1 Mus musculus
CL 10.3 mL.min-1.kg-1 Mus musculus
T1/2 0.16 hr Mus musculus
T1/2 566666.67 hr Klebsiella pneumoniae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.4 nM 9.4 Inhibition of bacterial SHV-5 using cefotaxime as substrate preincubated for 15 ... 31765155
Unchecked IC50 = 0.5 nM 9.3 Inhibition of bacterial class B1 metallo beta-lactamse VIM-2 assessed as reducti... 31454231
Unchecked IC50 = 0.5 nM 9.3 Inhibition of Escherichia coli VIM-2 34875836
Unchecked IC50 = 4.0 nM 8.4 Inhibition of recombinant his tagged VIM-2 (unknown origin) expressed in Escheri... 37209449
Unchecked IC50 = 7.0 nM 8.15 Inhibition of bacterial CMY-2 using nitrocefin as substrate preincubated for 15 ... 31765155
Unchecked IC50 = 7.9 nM 8.1 Inhibition of bacterial class B1 metallo beta-lactamase VIM-1 assessed as reduct... 31454231
BlaVIM-1 IC50 = 7.9 nM 8.1 Inhibition of Escherichia coli VIM-1 34875836
Unchecked IC50 = 10.0 nM 8.0 Inhibition of bacterial class B1 metallo beta-lactamase NDM-1 assessed as reduct... 31454231
Unchecked IC50 = 10.0 nM 8.0 Inhibition of bacterial CTX-M-15 using cefotaxime as substrate preincubated for ... 31765155
Unchecked IC50 = 10.0 nM 8.0 Inhibition of bacteria NMD-1 32229085
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Escherichia coli NDM-1 34875836
Unchecked IC50 = 20.0 nM 7.7 Inhibition of bacterial VIM-2 using nitrocefin as substrate preincubated for 15 ... 31765155
Unchecked IC50 = 30.0 nM 7.52 Inhibition of bacterial KPC-2 using imipenem as substrate preincubated for 15 mi... 31765155
Unchecked IC50 = 32.0 nM 7.5 Inhibition of bacterial AmpC using nitrocefin as substrate preincubated for 15 m... 31765155
Unchecked IC50 = 37.0 nM 7.43 Inhibition of beta lactamase KPC-2 in Klebsiella pneumoniae using nitrocefin as ... 33479650
Unchecked IC50 = 41.0 nM 7.39 Inhibition of recombinant VIM-1 (unknown origin) expressed in Escherichia coli (... 37209449
Unchecked IC50 = 120.0 nM 6.92 Inhibition of bacterial class A serine beta-lactamase TEM-116 assessed as reduct... 31454231
Unchecked IC50 = 160.0 nM 6.8 Inhibition of bacterial OXA-1 using nitrocefin as substrate preincubated for 15 ... 31765155
Unchecked IC50 = 180.0 nM 6.75 Inhibition of recombinant NDM1 (unknown origin) expressed in Escherichia coli (D... 37209449
Unchecked IC50 = 190.0 nM 6.72 Inhibition of bacterial NDM-1 using cefepime as substrate preincubated for 15 mi... 31765155

Literature References

PubMed DOI Target Context # Activities
31765155 10.1021/acs.jmedchem.9b01518 Unchecked 60
31454231 10.1021/acs.jmedchem.9b00911 Unchecked 28
31454231 10.1021/acs.jmedchem.9b00911 Metallo-beta-lactamase type 2 6
33479650 10.1039/c9md00557a Unchecked 5
37209449 10.1016/j.ejmech.2023.115473 Unchecked 5
31765155 10.1021/acs.jmedchem.9b01518 Klebsiella pneumoniae 5
31765155 10.1021/acs.jmedchem.9b01518 ADMET 4
31765155 10.1021/acs.jmedchem.9b01518 Escherichia coli 3
34875836 10.1021/acs.jmedchem.1c01691 Unchecked 3
31765155 10.1021/acs.jmedchem.9b01518 Staphylococcus aureus 2
31765155 10.1021/acs.jmedchem.9b01518 Pseudomonas aeruginosa 2
33479650 10.1039/c9md00557a Klebsiella pneumoniae 2
31765155 10.1021/acs.jmedchem.9b01518 Klebsiella aerogenes 1
31765155 10.1021/acs.jmedchem.9b01518 HeLa 1
31765155 10.1021/acs.jmedchem.9b01518 MRC5 1
31765155 10.1021/acs.jmedchem.9b01518 NIH3T3 1
31765155 10.1021/acs.jmedchem.9b01518 Cathepsin G 1
31765155 10.1021/acs.jmedchem.9b01518 Chymotrypsin 1
31765155 10.1021/acs.jmedchem.9b01518 Trypsin 1
31765155 10.1021/acs.jmedchem.9b01518 Neutrophil elastase 1

Data from ChEMBL 36 via Core Engine