Compound Detail
CHEMBL2022394
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Cc1nc(COC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cs1
Basic Information
| ChEMBL ID | CHEMBL2022394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFIPDIAGJUKAML-JOKULHESSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
581.9
MW (Da)
7.84
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | IC50 | 5.04 | 4.74 | 9080.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | IC50 | = | 9080.0 | nM | 5.04 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 22520261 |
| Hepatitis B virus | IC50 | = | 36340.0 | nM | 4.44 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 22520261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22520261 | 10.1016/j.bmcl.2012.03.081 | Hepatitis B virus | 3 |
| 22520261 | 10.1016/j.bmcl.2012.03.081 | Unchecked | 3 |
| 22520261 | 10.1016/j.bmcl.2012.03.081 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine