Compound Detail
CHEMBL1508930
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C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL1508930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCGUKHULKAAOPB-QBLSGNHRSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.7
MW (Da)
5.68
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.61
IC50 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.61 | 5.61 | 2455.0 | 1 |
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 5.5 | 5.5 | 3127.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 5.3 | 5.3 | 5025.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of mouse microsomal 11beta-HSD1 overexpressed in HEK293 cells using [... | 26936592 |
| Streptokinase A | EC50 | = | 2455.0 | nM | 5.61 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus sp. 'group A' | EC50 | = | 3127.0 | nM | 5.5 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptococcus | EC50 | = | 5025.0 | nM | 5.3 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26936592 | 10.1021/acs.jnatprod.5b00952 | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | A549 | 1 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | 786-0 | 1 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | HepG2 | 1 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine