Compound Detail
CHEMBL436448
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C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL436448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNWJYGBEPZVQMF-BJRQXHFHSA-N |
| Parent Compound | CHEMBL1185850 |
| Active Moiety | CHEMBL1185850 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
770.2
MW (Da)
2.72
ALogP
9
HBA
7
HBD
252.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1.0 | nM | 9.0 | 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