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Compound Detail

CHEMBL595184

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CCC[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 CHEMBL595184
Phase Preclinical
Structure Type MOL
InChI Key ODQSOWRRDQUCHA-GJZGRUSLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

519.3
MW (Da)
2.20
ALogP
4
HBA
5
HBD
144.8
PSA (Ų)
0.21
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 C19H26IN3O6
MW 519.34
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

Ki 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate carboxypeptidase 2
CHEMBL1892
 Ki 7.28 7.06 52.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate carboxypeptidase 2 Ki = 52.3 nM 7.28 Inhibition of human cloned glutamate carboxypeptidase 2 19897367
Glutamate carboxypeptidase 2 Ki = 145.0 nM 6.84 Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glut... 21923190

Literature References

PubMed DOI Target Context # Activities
19897367 10.1016/j.bmcl.2009.10.061 Glutamate carboxypeptidase 2 1
21923190 10.1021/jm200807m Glutamate carboxypeptidase 2 1

Data from ChEMBL 36 via Core Engine