Compound Detail
CHEMBL319624
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Cc1nc2ccc(CN(CCBr)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL319624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJAZCVVSAZICPC-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.4
MW (Da)
2.68
ALogP
6
HBA
4
HBD
152.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 5.89 | 5.89 | 1288.2 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 820.0 | nM | 6.09 | Concentration required to inhibit 50 percent growth of L1210 mouse leukemia cell... | 2231606 |
| Thymidylate synthase | IC50 | = | 1300.0 | nM | 5.89 | Concentration required for in vitro inhibition of thymidylate synthase | 2231606 |
| Thymidylate synthase | IC50 | = | 1288.25 | nM | 5.89 | Inhibition of thymidylate synthase | 20153089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231606 | 10.1021/jm00173a024 | Thymidylate synthase | 1 |
| 2231606 | 10.1021/jm00173a024 | L1210 | 1 |
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine