Compound Detail
CHEMBL96086
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Cc1cc(Cl)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL96086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYUZFANHEGPQLB-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
455.9
MW (Da)
3.86
ALogP
5
HBA
4
HBD
128.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 38000.0 | nM | 4.42 | 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