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Compound Detail

CHEMBL4059535

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N[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059535
Phase Preclinical
Structure Type MOL
InChI Key XFTWUNOVBCHBJR-ZLUOBGJFSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
-3.04
ALogP
7
HBA
7
HBD
199.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H17N3O8
MW 307.26
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.50

Activity Summary

IC50 11 meas. best 5.4
Kd 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 Kd 6.7 6.7 200.0 1
No relevant target
CHEMBL2362975
 IC50 5.4 5.21 4000.0 2
Unchecked
CHEMBL612545
 IC50 5.4 5.2163 4000.0 8
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target Kd = 200.0 nM 6.7 Binding affinity to Zn2+ by isothermal calorimetric method 30288219
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of bacterial NDM1 28809565
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of bacterial NDM1 expressed in Escherichia coli BL21(DE3) using nitro... 30288219
No relevant target IC50 = 4000.0 nM 5.4 Zinc chelation-dependent inhibition of NDM-1 (unknown origin) expressed in Esche... 34303873
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate 34225181
Metallo-beta-lactamase type 2 IC50 = 4100.0 nM 5.39 Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin) using nitrocefin as ... 36870273
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of NDM1 (unknown origin) pre-incubated for 10 mins before nitrocefin ... 28784300
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of bacteria NMD-1 32229085
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of NDM-1 (unknown origin) 34624823
Unchecked IC50 = 9300.0 nM 5.03 Inhibition of NDM1 (unknown origin) using nitrocefin as substrate incubated for ... 31663735
Unchecked IC50 = 9600.0 nM 5.02 Inhibition of bacterial VIM2 expressed in Escherichia coli BL21(DE3) using nitro... 30288219
No relevant target IC50 = 9600.0 nM 5.02 Zinc chelation-dependent inhibition of IMP-4 (unknown origin) expressed in Esche... 34303873

Literature References

PubMed DOI Target Context # Activities
28784300 10.1016/j.bmc.2017.07.025 Unchecked 5
34303873 10.1016/j.ejmech.2021.113702 No relevant target 3
30288219 10.1039/C8MD00342D Unchecked 2
28809565 10.1021/acs.jmedchem.7b00407 Unchecked 1
28784300 10.1016/j.bmc.2017.07.025 Klebsiella pneumoniae 1
30288219 10.1039/C8MD00342D No relevant target 1
31663735 10.1021/acs.jmedchem.9b01279 Unchecked 1
32229085 10.1016/j.bmc.2020.115437 Unchecked 1
34225181 10.1016/j.ejmech.2021.113667 Unchecked 1
34624823 10.1016/j.ejmech.2021.113877 Unchecked 1
36870273 10.1016/j.ejmech.2023.115225 Metallo-beta-lactamase type 2 1
36870273 10.1016/j.ejmech.2023.115225 ADMET 1

Data from ChEMBL 36 via Core Engine