Compound Detail
CHEMBL168970
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL168970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGLUGCWPGGPJHO-KGQXAQPSSA-N |
| Parent Compound | CHEMBL1181378 |
| Active Moiety | CHEMBL1181378 |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
619.6
MW (Da)
2.07
ALogP
9
HBA
6
HBD
219.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 8.38 | 8.19 | 4.2 | 2 |
| L1210 CHEMBL386 | IC50 | 7.1 | 7.03 | 80.0 | 2 |
| WIL2 CHEMBL612809 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| L1210 (RD1694) CHEMBL614713 | IC50 | 6.38 | 6.37 | 420.0 | 2 |
| L1210 (1565) CHEMBL614000 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 4.2 | nM | 8.38 | Inhibition of Thymidylate synthase activity in L1210 cells | 8568829 |
| Thymidylate synthase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Thymidylate synthase activity in L1210 cells | 8568829 |
| L1210 | IC50 | = | 80.0 | nM | 7.1 | Inhibitory activity against L1210 cell growth. | 8568829 |
| L1210 | IC50 | = | 110.0 | nM | 6.96 | Inhibitory activity against L1210 cell growth. | 8568829 |
| WIL2 | IC50 | = | 220.0 | nM | 6.66 | Inhibitory activity against human W1L2 cell growth | 8568829 |
| L1210 (RD1694) | IC50 | = | 420.0 | nM | 6.38 | Inhibitory activity against L1210:RD1694 cell growth. | 8568829 |
| L1210 (RD1694) | IC50 | = | 440.0 | nM | 6.36 | Inhibitory activity against L1210:RD1694 cell growth | 8568829 |
| L1210 (1565) | IC50 | = | 27000.0 | nM | 4.57 | 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+ | L1210 | 2 |
| 8568829 | 10.1021/jm950471+ | L1210 (RD1694) | 2 |
| 8568829 | 10.1021/jm950471+ | WIL2 | 1 |
| 8568829 | 10.1021/jm950471+ | L1210 (1565) | 1 |
| 8568829 | 10.1021/jm950471+ | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine