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Compound Detail

CHEMBL593155

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O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)NC1(C(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593155
Phase Preclinical
Structure Type MOL
InChI Key VRNHYZLBDDWTFH-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.3
MW (Da)
1.56
ALogP
4
HBA
5
HBD
144.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22IN3O6
MW 503.29
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.76

Activity Summary

Ki 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate carboxypeptidase 2
CHEMBL1892
 Ki 6.5 6.5 318.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate carboxypeptidase 2 Ki = 318.0 nM 6.5 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