Compound Detail
CHEMBL2017017
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NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2017017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAFPGBVHHSEHGR-XNIJJKJLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
-0.62
ALogP
12
HBA
4
HBD
174.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | EC50 | 6.25 | 6.25 | 559.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | EC50 | = | 559.0 | nM | 6.25 | Antiproliferative activity against human K562 cells after 72 hrs by CellTiter-Gl... | 24900352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900352 | 10.1021/ml2000615 | Unchecked | 2 |
| 24900352 | 10.1021/ml2000615 | SUMO-activating enzyme | 1 |
| 24900352 | 10.1021/ml2000615 | Ubiquitin-like modifier-activating enzyme 5 | 1 |
| 24900352 | 10.1021/ml2000615 | K562 | 1 |
Data from ChEMBL 36 via Core Engine