Compound Detail
CHEMBL167164
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Cc1nc(O)c2c(ccc3ccc(CNc4ccc5c(=O)n([C@@H](CCC(=O)O)C(=O)O)sc5c4)cc32)n1
Basic Information
| ChEMBL ID | CHEMBL167164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYMZVHOVULHHSA-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
4.28
ALogP
9
HBA
4
HBD
154.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-4 CHEMBL614177 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-4 | Ki | = | 0.75 | nM | 9.12 | Inhibition of MTX uptake in MOLT-4 human T-cell leukemia cells | 8145235 |
| Thymidylate synthase | Ki | = | 4.0 | nM | 8.4 | The compound was tested for inhibitory activity against thymidylate synthase (pu... | 8145235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8145235 | 10.1021/jm00032a019 | Thymidylate synthase | 1 |
| 8145235 | 10.1021/jm00032a019 | SW480 | 1 |
| 8145235 | 10.1021/jm00032a019 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine