Compound Detail
CHEMBL22668
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Nc1nc(O)c2cc(CN(Cc3cccc(F)c3)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL22668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBTQPTIDWDQLAO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
3.31
ALogP
8
HBA
5
HBD
179.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 18000.0 | nM | 4.75 | Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y | 3599031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4045922 | 10.1021/jm00148a016 | Thymidylate synthase | 1 |
| 4045922 | 10.1021/jm00148a016 | Dihydrofolate reductase | 1 |
| 4045922 | 10.1021/jm00148a016 | L1210 | 1 |
| 3599031 | 10.1021/jm00390a024 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
Data from ChEMBL 36 via Core Engine