Compound Detail
CHEMBL293442
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Basic Information
| ChEMBL ID | CHEMBL293442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNILYXSRWBQADM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
3.46
ALogP
6
HBA
2
HBD
84.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.6 | 4.6 | 25100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 11300.0 | nM | 4.95 | The compound was not tested for inhibition of L1210 Thymidylate synthase due to ... | 2362285 |
| L1210 | IC50 | = | 25100.0 | nM | 4.6 | Tested for 50% inhibition of L1210 cell growth in vitro | 2362285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2362285 | 10.1021/jm00169a040 | Thymidylate synthase | 1 |
| 2362285 | 10.1021/jm00169a040 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine