Compound Detail
CHEMBL3085263
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Nc1cc2c(c(O)n1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CCN2
Basic Information
| ChEMBL ID | CHEMBL3085263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYZJAEQJHDLZOE-JRZJBTRGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
2.02
ALogP
7
HBA
6
HBD
174.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.33
Ki 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690 | Ki | 6.83 | 6.83 | 147.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 47.0 | nM | 7.33 | Tested in vitro for cellular cytotoxicity against human T-cell derived lymphobla... | - |
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 147.0 | nM | 6.83 | Tested in vitro for its inhibition of trifunctional glycinamide ribonucleotide f... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00041-3 | Folylpolyglutamate synthase, mitochondrial | 3 |
| - | 10.1016/S0960-894X(97)00041-3 | CCRF-CEM | 1 |
| - | 10.1016/S0960-894X(97)00041-3 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
Data from ChEMBL 36 via Core Engine