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Compound Detail

CHEMBL510924

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O=C(O)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 CHEMBL510924
Phase Preclinical
Structure Type MOL
InChI Key ROXRILBFJQYPNZ-KBPBESRZSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

549.3
MW (Da)
1.26
ALogP
5
HBA
6
HBD
182.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24IN3O8
MW 549.32
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

Ki 8 meas. best 11.0
IC50 2 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate carboxypeptidase 2
CHEMBL1892
 Ki 11.0 10.8833 0.0 6
Glutamate carboxypeptidase 2
CHEMBL1892
 IC50 10.68 10.17 0.0 2
Unchecked
CHEMBL612545
 Ki 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate carboxypeptidase 2 Ki = 0.01 nM 11.0 Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric ass... 19053825
Glutamate carboxypeptidase 2 Ki = 0.01 nM 11.0 Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-ba... 19053825
Glutamate carboxypeptidase 2 Ki = 0.01 nM 11.0 Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G 21074428
Glutamate carboxypeptidase 2 Ki = 0.01 nM 11.0 Binding affinity to NAALADase 23025786
Glutamate carboxypeptidase 2 Ki = 0.01 nM 11.0 Inhibition of PSMA (unknown origin) 29402740
Glutamate carboxypeptidase 2 IC50 = 0.021 nM 10.68 Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated fo... 30429952
Glutamate carboxypeptidase 2 Ki = 0.05 nM 10.3 Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibiti... 37161996
Glutamate carboxypeptidase 2 IC50 = 0.22 nM 9.66 Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylg... 32097010
Unchecked Ki = 2.5 nM 8.6 Inhibition of antiTEV-tagged GCP3 extracellular portion (aa 36-740) (unknown ori... 25923815

Literature References

PubMed DOI Target Context # Activities
19053825 10.1021/jm801055h Glutamate carboxypeptidase 2 2
25923815 10.1021/acs.jmedchem.5b00278 Unchecked 2
21074428 10.1016/j.bmcl.2010.10.109 Glutamate carboxypeptidase 2 1
23025786 10.1021/jm300710j Glutamate carboxypeptidase 2 1
25923815 10.1021/acs.jmedchem.5b00278 Glutamate carboxypeptidase 2 1
29402740 10.1016/j.bmcl.2018.01.047 Glutamate carboxypeptidase 2 1
30429952 10.1021/acsmedchemlett.8b00318 Glutamate carboxypeptidase 2 1
32097010 10.1021/acs.jmedchem.9b02022 Glutamate carboxypeptidase 2 1
37161996 10.1021/acs.jmedchem.3c00309 Glutamate carboxypeptidase 2 1

Data from ChEMBL 36 via Core Engine