Compound Detail
CHEMBL353302
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Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)s3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL353302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJDHISTXKREGMF-ROUUACIJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
587.6
MW (Da)
1.74
ALogP
10
HBA
6
HBD
219.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 24.0 | nM | 7.62 | Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia... | 1372358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1372358 | 10.1021/jm00083a008 | Thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine