Compound Detail
CHEMBL157459
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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL157459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVIKBEPPBZWZDN-ZEQRLZLVSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
661.6
MW (Da)
1.41
ALogP
11
HBA
6
HBD
236.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 9.09 | 8.91 | 0.8 | 2 |
| L1210 CHEMBL386 | IC50 | 6.12 | 5.68 | 750.0 | 3 |
| L1210 (1565) CHEMBL614000 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 0.82 | nM | 9.09 | Compound was evaluated for the inhibition of Thymidylate synthase in experiment ... | - |
| Thymidylate synthase | IC50 | = | 1.86 | nM | 8.73 | Compound was evaluated for the inhibition of Thymidylate synthase in experiment ... | - |
| L1210 | IC50 | = | 750.0 | nM | 6.12 | Compound was evaluated for the growth inhibition of mouse L1210 cells in experim... | - |
| L1210 | IC50 | = | 1500.0 | nM | 5.82 | Compound was evaluated for the growth inhibition of mouse L1210 cells in experim... | - |
| L1210 (1565) | IC50 | = | 7400.0 | nM | 5.13 | Compound was evaluated for the growth inhibition of mouse L1565 (impaired) cells... | - |
| L1210 | IC50 | = | 8000.0 | nM | 5.1 | Compound was evaluated for the growth inhibition of mouse L1210 (impaired) cells... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00078-9 | L1210 | 3 |
| - | 10.1016/0960-894X(96)00078-9 | Thymidylate synthase | 2 |
| - | 10.1016/0960-894X(96)00078-9 | L1210 (1565) | 1 |
Data from ChEMBL 36 via Core Engine