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Compound Detail

CHEMBL4854653

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C[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854653
Phase Preclinical
Structure Type MOL
InChI Key SQRGCEONWJCEMN-SNVBAGLBSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
1.35
ALogP
6
HBA
3
HBD
140.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O6
MW 359.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

IC50 3 meas. best 5.81
Ki 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.81 5.6567 1560.0 3
Unchecked
CHEMBL612545
 Ki 5.8 5.6033 1570.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 1560.0 nM 5.81 Zinc chelation-dependent inhibition of VIM-2 (unknown origin) expressed in Esche... 34303873
No relevant target IC50 = 1600.0 nM 5.8 Zinc chelation-dependent inhibition of NDM-1 (unknown origin) expressed in Esche... 34303873
Unchecked Ki = 1590.0 nM 5.8 Non competitive inhibition of NDM-1 (unknown origin) assessed as inhibition of s... 34303873
Unchecked Ki = 1570.0 nM 5.8 Non competitive inhibition of IMP-1 (unknown origin) assessed as inhibition of s... 34303873
No relevant target IC50 = 4400.0 nM 5.36 Zinc chelation-dependent inhibition of IMP-4 (unknown origin) expressed in Esche... 34303873
Unchecked Ki = 6160.0 nM 5.21 Non competitive inhibition of VIM-2 (unknown origin) assessed as inhibition of s... 34303873

Literature References

PubMed DOI Target Context # Activities
34303873 10.1016/j.ejmech.2021.113702 Escherichia coli 24
34303873 10.1016/j.ejmech.2021.113702 ADMET 15
34303873 10.1016/j.ejmech.2021.113702 Klebsiella pneumoniae 11
34303873 10.1016/j.ejmech.2021.113702 No relevant target 6
34303873 10.1016/j.ejmech.2021.113702 Unchecked 3
34303873 10.1016/j.ejmech.2021.113702 Enterobacter cloacae 1
34303873 10.1016/j.ejmech.2021.113702 Klebsiella oxytoca 1
34303873 10.1016/j.ejmech.2021.113702 Citrobacter freundii 1
34303873 10.1016/j.ejmech.2021.113702 Enterobacter hormaechei 1
34303873 10.1016/j.ejmech.2021.113702 Pseudomonas aeruginosa 1
34303873 10.1016/j.ejmech.2021.113702 GES1 1

Data from ChEMBL 36 via Core Engine