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Compound Detail

CHEMBL5425782

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CN(C)[C@@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425782
Phase Preclinical
Structure Type MOL
InChI Key LCBIIIVFFODXJG-IUCAKERBSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
-0.39
ALogP
5
HBA
4
HBD
144.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22N2O7
MW 318.33
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 6.05
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Succinyl-diaminopimelate desuccinylase
CHEMBL1075192
 IC50 6.05 5.935 890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Succinyl-diaminopimelate desuccinylase IC50 = 890.0 nM 6.05 Inhibition of Haemophilus influenzae DapE at 80 degreeC incubated for 15 mins by... 37459673
Succinyl-diaminopimelate desuccinylase IC50 = 1500.0 nM 5.82 Inhibition of Haemophilus influenzae DapE at 100 degreeC incubated for 10 mins b... 37459673

Literature References

PubMed DOI Target Context # Activities
37459673 10.1016/j.bmc.2023.117415 Succinyl-diaminopimelate desuccinylase 8

Data from ChEMBL 36 via Core Engine