Compound Detail
CHEMBL102506
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C#CCN(Cc1ccc2nc(C(F)F)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL102506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQLSOZZEWXTSGQ-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
2.96
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 580.0 | nM | 6.24 | Concentration required for in vitro inhibition of thymidylate synthase | 2231606 |
| L1210 | IC50 | = | 24000.0 | nM | 4.62 | Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cell... | 2231606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231606 | 10.1021/jm00173a024 | Thymidylate synthase | 1 |
| 2231606 | 10.1021/jm00173a024 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine