Compound Detail
CHEMBL157025
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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](C)c2nnn[nH]2)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL157025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPWJYJITPLJYMI-HJPURHCSSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
603.6
MW (Da)
2.08
ALogP
10
HBA
5
HBD
199.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.58 | 6.2467 | 260.0 | 3 |
| L1210 (1565) CHEMBL614000 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 1.0 | nM | 9.0 | Compound was evaluated for the inhibition of Thymidylate synthase. | - |
| L1210 | IC50 | = | 260.0 | nM | 6.58 | Compound was evaluated for the growth inhibition of mouse L1210 cells. | - |
| L1210 | IC50 | = | 350.0 | nM | 6.46 | Compound was evaluated for the growth inhibition of mouse L1210 cells. | - |
| L1210 (1565) | IC50 | = | 1000.0 | nM | 6.0 | Compound was evaluated for the growth inhibition of mouse L1565 (impaired) cells... | - |
| L1210 | IC50 | = | 2000.0 | nM | 5.7 | 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 | 1 |
| - | 10.1016/0960-894X(96)00078-9 | L1210 (1565) | 1 |
Data from ChEMBL 36 via Core Engine