Compound Detail
CHEMBL24599
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C#CCN(Cc1ccc2nc(C(F)(F)F)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL24599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAIAMKVLKOZGKS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
3.04
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of purified human thymidylate synthase from a SV40-transformed human ... | 2542557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2542557 | 10.1021/jm00126a023 | Thymidylate synthase | 1 |
| 2542557 | 10.1021/jm00126a023 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine