Compound Detail
CHEMBL2105698
ALVOCIDIB HYDROCHLORIDE 🧪 Phase II
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🧪 Phase II
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.Cl
Basic Information
| ChEMBL ID | CHEMBL2105698 |
| Name | ALVOCIDIB HYDROCHLORIDE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | LGMSNQNWOCSPIK-LWHGMNCYSA-N |
| Parent Compound | CHEMBL428690 |
| Active Moiety | CHEMBL428690 |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
7
Known Names
10
Indications
Molecular Properties
401.9
MW (Da)
3.30
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Leukemia, Lymphocytic, Chronic, B-Cell Leukemia, Myeloid, Acute Leukemia, Prolymphocytic Lymphoma, B-Cell, Marginal Zone Lymphoma, Follicular Lymphoma, Follicular Lymphoma, Large B-Cell, Diffuse Lymphoma, Mantle-Cell Multiple Myeloma Waldenstrom Macroglobulinemia
Activity Summary
IC50 7 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.67 | 6.8733 | 21.2 | 6 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 21.2 | nM | 7.67 | PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... | - |
| Unchecked | IC50 | = | 80.7 | nM | 7.09 | PubChem BioAssay. Increased chromatin condensation in HeLa cells-IC50. (Class ... | - |
| Unchecked | IC50 | = | 113.8 | nM | 6.94 | PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... | - |
| Unchecked | IC50 | = | 190.5 | nM | 6.72 | PubChem BioAssay. nuclear beta catenin stimulation in WNT3A conditioned C2C12 ce... | - |
| Unchecked | IC50 | = | 328.37 | nM | 6.48 | PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... | - |
| Unchecked | IC50 | = | 461.1 | nM | 6.34 | PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... | - |
| SARS-CoV-2 | IC50 | = | 590.0 | nM | 6.23 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | Caco-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | ADMET | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38157838 | 10.1016/j.bmc.2023.117561 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine