Compound Detail
CHEMBL346321
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CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@H]1CC[C@@H](n2cnc3c(N)ncnc32)O1
Basic Information
| ChEMBL ID | CHEMBL346321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEXCDKNCPCOTNK-CABCVRRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
2.80
ALogP
14
HBA
1
HBD
157.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 13000.0 | nM | 4.89 | Tested for cytotoxicity in human T-cell lymphoblastic leukemia cell line (CEM) | 9871628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871628 | 10.1016/s0960-894x(97)10178-0 | CCRF-CEM | 1 |
| 9871628 | 10.1016/s0960-894x(97)10178-0 | HepG2 | 1 |
| 9871628 | 10.1016/s0960-894x(97)10178-0 | Colon 26 | 1 |
| 9871628 | 10.1016/s0960-894x(97)10178-0 | B16 | 1 |
| 9871628 | 10.1016/s0960-894x(97)10178-0 | M109 | 1 |
Data from ChEMBL 36 via Core Engine