Compound Detail
CHEMBL1088283
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C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1088283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQCCGDRKRHLVJM-DNKQKWOHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
367.3
MW (Da)
4.25
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.67 | 6.67 | 216.0 | 2 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 216.0 | nM | 6.67 | Inhibition of His-tagged Trypanosoma cruzi G6PDH expressed in Escherichia coli B... | 20570159 |
| Unchecked | IC50 | = | 216.0 | nM | 6.67 | Inhibition of Trypanosoma cruzi SUMO-tagged glucose-6-phosphate dehydrogenase ex... | 28161253 |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escheric... | 22506561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19845386 | 10.1021/jm900468p | PC-12 | 1 |
| 20570159 | 10.1016/j.bmc.2010.05.008 | Unchecked | 1 |
| 20570159 | 10.1016/j.bmc.2010.05.008 | Trypanosoma cruzi | 1 |
| 22506561 | 10.1021/jm300317k | Glucose-6-phosphate 1-dehydrogenase | 1 |
| 28161253 | 10.1016/j.bmc.2017.01.034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine