Compound Detail
CHEMBL355543
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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
Basic Information
| ChEMBL ID | CHEMBL355543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTVPMDSEKDRELN-ZEQRLZLVSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
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 8 meas. best 8.7
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| WIL2 CHEMBL612809 | IC50 | 7.13 | 7.09 | 74.0 | 2 |
| L1210 CHEMBL386 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| L1210 (RD1694) CHEMBL614713 | IC50 | 5.57 | 5.555 | 2700.0 | 2 |
| L1210 (1565) CHEMBL614000 | IC50 | 5.34 | 5.32 | 4600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1.11 | nM | 8.96 | Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia... | 1372358 |
| Thymidylate synthase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Thymidylate synthase activity in L1210 cells | 8568829 |
| WIL2 | IC50 | = | 74.0 | nM | 7.13 | Inhibitory activity against human W1L2 cell growth | 8568829 |
| WIL2 | IC50 | = | 90.0 | nM | 7.05 | Inhibitory activity against human W1L2 cell growth | 8568829 |
| L1210 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of L1210 cell growth | 8568829 |
| L1210 (RD1694) | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory activity against L1210:RD1694 cell growth | 8568829 |
| L1210 (RD1694) | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory activity against L1210:RD1694 cell growth | 8568829 |
| L1210 (1565) | IC50 | = | 4600.0 | nM | 5.34 | Inhibitory activity against L1210:1565 cell growth. | 8568829 |
| L1210 (1565) | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory activity against L1210:1565 cell growth. | 8568829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568829 | 10.1021/jm950471+ | WIL2 | 2 |
| 8568829 | 10.1021/jm950471+ | L1210 (1565) | 2 |
| 8568829 | 10.1021/jm950471+ | L1210 (RD1694) | 2 |
| 8568829 | 10.1021/jm950471+ | Mus musculus | 2 |
| 1372358 | 10.1021/jm00083a008 | Thymidylate synthase | 2 |
| 8568829 | 10.1021/jm950471+ | Thymidylate synthase | 1 |
| 8568829 | 10.1021/jm950471+ | L1210 | 1 |
Data from ChEMBL 36 via Core Engine