Compound Detail
CHEMBL2057318
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C[C@]12CC[C@H](NS(C)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2057318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYKVWUZHTBBSKW-QNEXQYMPSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
411.6
MW (Da)
3.12
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 5.42 | 4.935 | 3800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escheric... | 22506561 |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 35200.0 | nM | 4.45 | Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphoglucona... | 22506561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22506561 | 10.1021/jm300317k | Glucose-6-phosphate 1-dehydrogenase | 3 |
| 22506561 | 10.1021/jm300317k | Caco-2 | 2 |
| 22506561 | 10.1021/jm300317k | Liver microsomes | 2 |
| 22506561 | 10.1021/jm300317k | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine