Compound Detail
CHEMBL349432
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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL349432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZWJOVOTZMYUPT-KGQXAQPSSA-N |
| Parent Compound | CHEMBL1184451 |
| Active Moiety | CHEMBL1184451 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
651.6
MW (Da)
2.52
ALogP
9
HBA
6
HBD
219.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.25
Ki 1 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| L1210 CHEMBL386 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| WIL2 CHEMBL612809 | IC50 | 6.72 | 6.62 | 190.0 | 2 |
| L1210 (1565) CHEMBL614000 | IC50 | 5.09 | 5.005 | 8100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 0.12 | nM | 9.92 | Binding affinity against L1210 Thymidylate synthase. | 8568829 |
| Thymidylate synthase | IC50 | = | 0.56 | nM | 9.25 | Inhibition of Thymidylate synthase activity in L1210 cells | 8568829 |
| L1210 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of L1210 cell growth | 8568829 |
| WIL2 | IC50 | = | 190.0 | nM | 6.72 | Inhibitory activity against human W1L2 cell growth | 8568829 |
| WIL2 | IC50 | = | 300.0 | nM | 6.52 | Inhibitory activity against human W1L2 cell growth | 8568829 |
| L1210 (1565) | IC50 | = | 8100.0 | nM | 5.09 | Inhibitory activity against L1210:1565 cell growth. | 8568829 |
| L1210 (1565) | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against L1210:1565 cell growth. | 8568829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568829 | 10.1021/jm950471+ | Thymidylate synthase | 2 |
| 8568829 | 10.1021/jm950471+ | WIL2 | 2 |
| 8568829 | 10.1021/jm950471+ | L1210 (1565) | 2 |
| 8568829 | 10.1021/jm950471+ | L1210 | 1 |
Data from ChEMBL 36 via Core Engine