Compound Detail
CHEMBL168450
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL168450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWTPVLRPVDASNH-HJPURHCSSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
1.84
ALogP
8
HBA
5
HBD
182.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.21 | 6.155 | 620.0 | 2 |
| L1210 (RD1694) CHEMBL614713 | IC50 | 5.8 | 5.74 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Thymidylate synthase activity in L1210 cells | 8568829 |
| L1210 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of L1210 cell growth | 8568829 |
| L1210 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of L1210 cell growth | 8568829 |
| L1210 (RD1694) | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against L1210:RD1694 cell growth. | 8568829 |
| L1210 (RD1694) | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory activity against L1210:RD1694 cell growth. | 8568829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568829 | 10.1021/jm950471+ | L1210 | 2 |
| 8568829 | 10.1021/jm950471+ | L1210 (RD1694) | 2 |
| 8568829 | 10.1021/jm950471+ | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine