Compound Detail
CHEMBL2391929
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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]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2391929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPTRSDWYPNFCCG-UNCJBBPZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
765.0
MW (Da)
3.91
ALogP
11
HBA
7
HBD
195.6
PSA (Ų)
0.15
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.82
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 1500.0 | nM | 5.82 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 31301930 |
| A-375 | IC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human A375 cells after 72 hrs by sulforhodamine B assay | 23639650 |
| HL-60 | IC50 | = | 12900.0 | nM | 4.89 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 23639650 |
| A549 | IC50 | = | 23500.0 | nM | 4.63 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 23639650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31301930 | 10.1016/j.bmcl.2019.07.010 | RAW264.7 | 2 |
| 23639650 | 10.1016/j.ejmech.2013.04.016 | A-375 | 1 |
| 23639650 | 10.1016/j.ejmech.2013.04.016 | A549 | 1 |
| 23639650 | 10.1016/j.ejmech.2013.04.016 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine