Compound Detail
CHEMBL3228717
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CC(C)(C)C(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21
Basic Information
| ChEMBL ID | CHEMBL3228717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBKPBRWMLZMPAB-QYVSTXNMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
1.86
ALogP
10
HBA
2
HBD
137.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S49 CHEMBL614891 | EC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S49 | EC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against wild type mouse S49 cells assessed as growth inhibition aft... | 221658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 221658 | 10.1021/jm00193a012 | S49 | 2 |
Data from ChEMBL 36 via Core Engine