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Compound Detail

CHEMBL608106

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O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608106
Phase Preclinical
Structure Type MOL
InChI Key MCRUGHVJVJAFST-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

505.3
MW (Da)
1.81
ALogP
4
HBA
5
HBD
144.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24IN3O6
MW 505.31
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.79

Activity Summary

Ki 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate carboxypeptidase 2
CHEMBL1892
 Ki 5.46 5.46 3430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate carboxypeptidase 2 Ki = 3430.0 nM 5.46 Inhibition of human cloned glutamate carboxypeptidase 2 19897367

Literature References

PubMed DOI Target Context # Activities
19897367 10.1016/j.bmcl.2009.10.061 Glutamate carboxypeptidase 2 1

Data from ChEMBL 36 via Core Engine