Compound Detail
CHEMBL3309678
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CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL3309678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARLQMQGVVFXZCW-IRXDYDNUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.4
MW (Da)
2.04
ALogP
5
HBA
5
HBD
173.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 10.35 | 10.35 | 0.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 0.0449 | nM | 10.35 | Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase... | 24954515 |
| Glutamate carboxypeptidase 2 | Ki | = | 0.045 | nM | 10.35 | Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown ori... | 25923815 |
| Unchecked | Ki | = | 14.0 | nM | 7.85 | Inhibition of antiTEV-tagged GCP3 extracellular portion (aa 36-740) (unknown ori... | 25923815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25923815 | 10.1021/acs.jmedchem.5b00278 | Unchecked | 2 |
| 24954515 | 10.1016/j.bmc.2014.05.061 | Glutamate carboxypeptidase 2 | 1 |
| 25923815 | 10.1021/acs.jmedchem.5b00278 | Glutamate carboxypeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine