Compound Detail
CHEMBL104230
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C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL104230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQQYANUOIIXAQM-IBGZPJMESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
1.33
ALogP
7
HBA
5
HBD
178.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| L1210 (R7A) CHEMBL614712 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 9.0 | nM | 8.05 | Concentration required to inhibit 50% activity of Thymidylate synthase was deter... | 2231607 |
| Thymidylate synthase | IC50 | = | 8.913 | nM | 8.05 | Inhibition of thymidylate synthase | 20153089 |
| L1210 (1565) | IC50 | = | 600.0 | nM | 6.22 | Concentration required to inhibit 50% growth of L1210 /1565 mutant mouse leukemi... | 2231607 |
| L1210 | IC50 | = | 1100.0 | nM | 5.96 | Concentration required to inhibit 50% growth of L1210 mouse leukemia cells was d... | 2231607 |
| L1210 (R7A) | IC50 | = | 6200.0 | nM | 5.21 | Concentration required to inhibit 50% growth of L1210 of R7A mutant mouse leukem... | 2231607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231607 | 10.1021/jm00173a025 | L1210 | 2 |
| 2231607 | 10.1021/jm00173a025 | L1210 (R7A) | 2 |
| 2231607 | 10.1021/jm00173a025 | Thymidylate synthase | 1 |
| 2231607 | 10.1021/jm00173a025 | L1210 (1565) | 1 |
| 2231607 | 10.1021/jm00173a025 | Unchecked | 1 |
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine