Compound Detail
CHEMBL169540
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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.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL169540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNDVTFYGTFPZBO-UKOKCHKQSA-N |
| Parent Compound | CHEMBL355543 |
| Active Moiety | CHEMBL355543 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
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 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| WIL2 CHEMBL612809 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 37.0 | nM | 7.43 | Inhibition of Thymidylate synthase activity in L1210 cells | 8568829 |
| WIL2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibitory activity against human W1L2 cell growth | 8568829 |
| L1210 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of L1210 cell growth | 8568829 |
| L1210 (1565) | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against L1210:1565 cell growth | 8568829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568829 | 10.1021/jm950471+ | Thymidylate synthase | 1 |
| 8568829 | 10.1021/jm950471+ | L1210 | 1 |
| 8568829 | 10.1021/jm950471+ | WIL2 | 1 |
| 8568829 | 10.1021/jm950471+ | L1210 (1565) | 1 |
Data from ChEMBL 36 via Core Engine