Compound Detail
CHEMBL284613
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCCC2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL284613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AACSFCJARKSGGX-SKCDSABHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
2.32
ALogP
8
HBA
4
HBD
173.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Ki 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 5.51 | 5.255 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 35.0 | nM | 7.46 | Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells | 9154971 |
| Mus musculus | IC50 | = | 3100.0 | nM | 5.51 | Compound was tested for inhibition of L1210 cell growth in mouse. | 9154971 |
| Mus musculus | IC50 | = | 10000.0 | nM | 5.0 | Compound was tested for inhibition of L1210:R D1694 cell growth in mouse. | 9154971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9154971 | 10.1021/jm960878u | Mus musculus | 2 |
| 9154971 | 10.1021/jm960878u | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine