Compound Detail
CHEMBL1796880
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C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL1796880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHLQNVDOWHTRJP-UFNOZGALSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
7.94
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 4.99 | 4.99 | 10232.9 | 2 |
| MGC-803 CHEMBL3706566 | IC50 | 4.91 | 4.91 | 12430.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| Glycogen phosphorylase, muscle form | IC50 | = | 10250.0 | nM | 4.99 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| MGC-803 | IC50 | = | 12430.0 | nM | 4.91 | Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay | 23124210 |
| BGC-823 | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity in human BGC823 cells assessed as reduction in cell viability incub... | 28754470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21439694 | 10.1016/j.ejmech.2011.02.053 | Glycogen phosphorylase, muscle form | 2 |
| 23124210 | 10.1016/j.ejmech.2012.08.048 | MGC-803 | 2 |
| 23124210 | 10.1016/j.ejmech.2012.08.048 | Bcap37 | 2 |
| 23124210 | 10.1016/j.ejmech.2012.08.048 | NIH3T3 | 1 |
| - | 10.1007/s00044-012-0106-y | THP-1 | 1 |
| - | 10.1007/s00044-012-0106-y | PC-3 | 1 |
| - | 10.1007/s00044-012-0106-y | A549 | 1 |
| - | 10.1007/s00044-012-0106-y | COLO 205 | 1 |
| 28754470 | 10.1016/j.ejmech.2017.07.013 | BGC-823 | 1 |
| 34688014 | 10.1016/j.ejmech.2021.113918 | Sentrin-specific protease 1 | 1 |
| 34688014 | 10.1016/j.ejmech.2021.113918 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine