Compound Detail
CHEMBL320794
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL320794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTVPMDSEKDRELN-DNQXCXABSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
1.68
ALogP
9
HBA
6
HBD
219.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.92 | 6.13 | 120.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 2.0 | nM | 8.7 | Tested for inhibition against thymidylate synthase(TS) which is partially purifi... | 7932557 |
| L1210 | IC50 | = | 120.0 | nM | 6.92 | Tested for inhibition against growth of L1210 mouse leukemia cell lines | 7932557 |
| L1210 | IC50 | = | 4600.0 | nM | 5.34 | Tested for inhibition against L1210:1565 (L1210 mutant cell line with impaired r... | 7932557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932557 | 10.1021/jm00046a014 | L1210 | 2 |
| 7932557 | 10.1021/jm00046a014 | Thymidylate synthase | 1 |
| 7932557 | 10.1021/jm00046a014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine