Compound Detail
CHEMBL3121562
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CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
Basic Information
| ChEMBL ID | CHEMBL3121562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMNWISYXSJWHRY-YLNUDOOFSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
785.0
MW (Da)
0.72
ALogP
14
HBA
9
HBD
228.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 9.9 | 9.9 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 32115.47 | nM | Rattus norvegicus |
| Cmax | 9261.38 | nM | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.126 | nM | 9.9 | Binding affinity to Bcl-xL (unknown origin) | 24974349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33464097 | 10.1021/acs.jnatprod.0c00975 | Unchecked | 25 |
| 30429976 | 10.1039/C8MD00341F | Rattus norvegicus | 16 |
| 33464097 | 10.1021/acs.jnatprod.0c00975 | Rattus norvegicus | 10 |
| 30429976 | 10.1039/C8MD00341F | Pulmonary artery | 4 |
| 24549242 | 10.1016/j.ejmech.2014.01.046 | Hepatitis B virus | 2 |
| 30429976 | 10.1039/C8MD00341F | Unchecked | 2 |
| 24549242 | 10.1016/j.ejmech.2014.01.046 | Duck hepatitis B virus | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | No relevant target | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | Unchecked | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | HepG2 | 1 |
| 35489224 | 10.1016/j.ejmech.2022.114405 | Mus musculus | 1 |
| 37159959 | 10.1016/j.ejmech.2023.115416 | Vero | 1 |
| 37159959 | 10.1016/j.ejmech.2023.115416 | dengue virus type 2 | 1 |
Data from ChEMBL 36 via Core Engine