Compound Detail
CHEMBL501682
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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL501682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMXYFWUYMQOLRN-BHGPNLNISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
913.1
MW (Da)
1.35
ALogP
16
HBA
10
HBD
274.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| J774 CHEMBL614123 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against mouse J774 cells assessed as reduction of cel... | 10757708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10757708 | 10.1021/np990231n | J774 | 2 |
| 10757708 | 10.1021/np990231n | HEK293 | 2 |
| 10757708 | 10.1021/np990231n | WEHI-164 | 2 |
| 10514313 | 10.1021/np9901837 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine