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Compound Detail

CHEMBL595408

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

Basic Information

ChEMBL ID CHEMBL595408
Phase Preclinical
Structure Type MOL
InChI Key RJKIJHLQIZZWQR-GJZGRUSLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

515.3
MW (Da)
1.42
ALogP
4
HBA
5
HBD
144.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22IN3O6
MW 515.30
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

Ki 2 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate carboxypeptidase 2
CHEMBL1892
 Ki 8.28 8.28 5.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate carboxypeptidase 2 Ki = 5.3 nM 8.28 Inhibition of human cloned glutamate carboxypeptidase 2 19897367
Glutamate carboxypeptidase 2 Ki = 5.3 nM 8.28 Binding affinity to NAALADase 23025786

Literature References

PubMed DOI Target Context # Activities
19897367 10.1016/j.bmcl.2009.10.061 Glutamate carboxypeptidase 2 1
23025786 10.1021/jm300710j Glutamate carboxypeptidase 2 1

Data from ChEMBL 36 via Core Engine