Compound Detail
CHEMBL4650321
ORELABRUTINIB 🧪 Phase III
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🧪 Phase III
Basic Information
| ChEMBL ID | CHEMBL4650321 |
| Name | ORELABRUTINIB |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | MZPVEMOYADUARK-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
4
Known Names
15
Indications
1
Mechanisms
Molecular Properties
427.5
MW (Da)
4.53
ALogP
4
HBA
1
HBD
85.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Tyrosine-protein kinase BTK inhibitor | INHIBITOR | Tyrosine-protein kinase BTK | ✓ | ✓ |
Indications
Leukemia, Lymphocytic, Chronic, B-Cell Lymphoma, B-Cell, Marginal Zone Lymphoma, Large B-Cell, Diffuse Lymphoma, Mantle-Cell Neoplasms Neoplasms Lupus Erythematosus, Systemic Lymphoma Lymphoma, Follicular Lymphoma, Follicular Multiple Sclerosis, Relapsing-Remitting Purpura, Thrombocytopenic, Idiopathic Waldenstrom Macroglobulinemia Hodgkin Disease Liver Diseases
ATC Classification
L01EL04
orelabrutinib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.8 | 8.305 | 1.6 | 4 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 7.43 | 7.43 | 37.2 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.6 | nM | 8.8 | Irreversible inhibition of BTK (unknown origin) | 34479103 |
| Tyrosine-protein kinase BTK | IC50 | = | 4.4 | nM | 8.36 | Kinase Assay: 1x and 2x assay buffer were made at first. BTK kinase was diluted ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 4.4 | nM | 8.36 | Kinase Assay: 1x and 2x assay buffer were made at first. BTK kinase was diluted ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 20.0 | nM | 7.7 | Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubat... | 36912866 |
| Tyrosine-protein kinase Tec | IC50 | = | 37.2 | nM | 7.43 | Inhibition of FLAG-tagged TEC autophosphorylation in HEK293 cells incubated for ... | 36912866 |
| Epidermal growth factor receptor | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of EGFR autophosphorylation at Tyr1068 residue in EGFR-amplified huma... | 36912866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Unchecked | 2 |
| 34479103 | 10.1016/j.bmc.2021.116358 | Tyrosine-protein kinase BTK | 1 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase BTK | 1 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Epidermal growth factor receptor | 1 |
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase Tec | 1 |
Data from ChEMBL 36 via Core Engine