Compound Detail
CHEMBL68969
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Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL68969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXAMMRRSUKCSQJ-AWEZNQCLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
1.95
ALogP
7
HBA
5
HBD
161.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 4.61 | 4.61 | 24547.1 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 3000.0 | nM | 5.52 | Tested for the concentration to inhibit 50% of L1210 cell growth in culture. | 2066994 |
| Thymidylate synthase | IC50 | = | 24800.0 | nM | 4.61 | In vitro inhibition against L1210 thymidylate synthase (TS) | 2066994 |
| Thymidylate synthase | IC50 | = | 24547.09 | nM | 4.61 | Inhibition of thymidylate synthase | 20153089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066994 | 10.1021/jm00111a042 | Thymidylate synthase | 1 |
| 2066994 | 10.1021/jm00111a042 | L1210 | 1 |
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine