Compound Detail
CHEMBL3601028
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C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C[N+](C)(C)CCO
Basic Information
| ChEMBL ID | CHEMBL3601028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVUXEWAJOYKCFU-WPWIBRCCSA-M |
| Parent Compound | CHEMBL269277 |
| Active Moiety | CHEMBL269277 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
7.09
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.41
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 2 CHEMBL370 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Albumin CHEMBL3253 | Kd | 5.41 | 5.405 | 3900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 2 | IC50 | = | 900.0 | nM | 6.05 | Antiviral activity against HSV-2 186 infected in African green monkey Vero cells... | 26112446 |
| Albumin | Kd | = | 3900.0 | nM | 5.41 | Binding affinity to human serum albumin with excitation at 285 nm after 30 mins ... | 26112446 |
| Albumin | Kd | = | 4000.0 | nM | 5.4 | Binding affinity to human serum albumin with excitation at 295 nm after 30 mins ... | 26112446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26112446 | 10.1016/j.bmcl.2015.05.099 | Human immunodeficiency virus type 1 reverse transcriptase | 3 |
| 26112446 | 10.1016/j.bmcl.2015.05.099 | Albumin | 2 |
| 26112446 | 10.1016/j.bmcl.2015.05.099 | Human alphaherpesvirus 2 | 1 |
| 26112446 | 10.1016/j.bmcl.2015.05.099 | Vero | 1 |
| 26112446 | 10.1016/j.bmcl.2015.05.099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine