Compound Detail
CHEMBL411036
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C#CCN(Cc1ccc2nc(CC)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL411036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUWYOYYEABKGMF-DEOSSOPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.0
MW (Da)
4.14
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 990.0 | nM | 6.0 | In vitro inhibitory activity against thymidylate synthase from L1210 mouse leuke... | 1495009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1495009 | 10.1021/jm00093a007 | Thymidylate synthase | 1 |
| 1495009 | 10.1021/jm00093a007 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine