Compound Detail
CHEMBL3578199
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CC(=O)N1CCN(c2ccc(N3CCN(c4ccc(C(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5ccc(Br)cc5)cn4)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3578199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQMMDCVVJLFRNY-PXLJZGITSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
879.8
MW (Da)
3.72
ALogP
10
HBA
5
HBD
216.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL1892 | Ki | 10.31 | 10.31 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | Ki | = | 0.049 | nM | 10.31 | Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown ori... | 25923815 |
| Unchecked | Ki | = | 210.0 | nM | 6.68 | 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 |
| 25923815 | 10.1021/acs.jmedchem.5b00278 | Glutamate carboxypeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine