Compound Detail
CHEMBL415049
BARASERTIB 🧪 Phase III
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🧪 Phase III
CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL415049 |
| Name | BARASERTIB |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | GBJVVSCPOBPEIT-UHFFFAOYSA-N |
| Active Moiety | CHEMBL215152 |
24
Targets
50
Activities
3
Assay Types
4
PK Parameters
20
Publications
5
Known Names
4
Indications
1
Mechanisms
Molecular Properties
587.5
MW (Da)
3.62
ALogP
9
HBA
5
HBD
174.8
PSA (Ų)
0.10
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serine/threonine-protein kinase Aurora-B inhibitor | INHIBITOR | Aurora kinase B | ✓ | ✓ |
Indications
Leukemia, Myeloid, Acute Leukemia, Myeloid Lymphoma Neoplasms
Activity Summary
Kd 20 meas. best 8.1
Ki 16 meas. best 9.45
IC50 14 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Ki | 9.45 | 9.155 | 0.4 | 4 |
| Aurora kinase A CHEMBL4722 | IC50 | 9.43 | 7.64 | 0.4 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 9.43 | 6.6633 | 0.4 | 9 |
| SK-N-BE(2) CHEMBL5058623 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| NCI-H82 CHEMBL2366077 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 8.86 | 7.3733 | 1.4 | 3 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Kd | 8.1 | 7.345 | 8.0 | 2 |
| Aurora kinase C CHEMBL3935 | Ki | 7.77 | 7.77 | 17.0 | 2 |
| Aurora kinase C CHEMBL3935 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Kd | 7.77 | 7.77 | 17.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Ras-related protein Rab-6A CHEMBL4105703 | Kd | 7.48 | 7.48 | 33.0 | 1 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | Kd | 7.42 | 7.42 | 38.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | Kd | 7.39 | 6.48 | 41.0 | 2 |
| Aurora kinase A CHEMBL4722 | Kd | 7.31 | 7.31 | 49.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | Kd | 7.1 | 6.89 | 80.0 | 2 |
| Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948 | Kd | 7.09 | 7.09 | 82.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | Ki | 6.5 | 6.5 | 316.2 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Macrophage-stimulating protein receptor CHEMBL2689 | Kd | 5.85 | 5.85 | 1416.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | Kd | 5.77 | 5.77 | 1699.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | Kd | 5.76 | 5.76 | 1734.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | Kd | 5.73 | 5.73 | 1850.0 | 1 |
| Casein kinase II subunit alpha' CHEMBL4070 | Kd | 5.71 | 5.71 | 1947.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.68 | 5.68 | 2071.0 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852 | Kd | 5.65 | 5.65 | 2236.0 | 1 |
| Tyrosine-protein kinase HCK CHEMBL3234 | Kd | 5.54 | 5.54 | 2886.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | Kd | 5.44 | 5.44 | 3633.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 0.25 | hr | Homo sapiens |
| Tmax | 0.03333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine