Compound Detail
CHEMBL431954
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL431954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXLXJCDNQPPJOQ-HOTGVXAUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.5
MW (Da)
0.31
ALogP
13
HBA
7
HBD
294.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 CHEMBL5098 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Folylpolyglutamate synthase, mitochondrial CHEMBL3171 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate carboxypeptidase 2 | IC50 | = | 4.0 | nM | 8.4 | Compound was evaluated for its ability to inhibit Glutamate carboxypeptidase-II ... | 12127534 |
| Folylpolyglutamate synthase, mitochondrial | IC50 | = | 120.0 | nM | 6.92 | Compound was evaluated for its ability to inhibit Folyl-poly-gamma-glutamyl synt... | 12127534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12127534 | 10.1016/s0960-894x(02)00360-8 | Glutamate carboxypeptidase 2 | 1 |
| 12127534 | 10.1016/s0960-894x(02)00360-8 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 12127534 | 10.1016/s0960-894x(02)00360-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine