Compound Detail
CHEMBL4228240
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Basic Information
| ChEMBL ID | CHEMBL4228240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHAMYMXUVZEEJR-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
2.44
ALogP
9
HBA
3
HBD
107.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
EC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Aurora kinase B CHEMBL2185 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Ephrin type-B receptor 4 CHEMBL5147 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of FLT3 (unknown origin) | 29545102 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of CHK1 (unknown origin) | 29545102 |
| Aurora kinase B | EC50 | = | 24.0 | nM | 7.62 | Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphoryl... | 29545102 |
| Ephrin type-B receptor 4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of EPHB4 (unknown origin) | 29545102 |
| Ribosomal protein S6 kinase alpha-3 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of RSK2 (unknown origin) | 29545102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Aurora kinase B | 2 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Testis-specific serine/threonine-protein kinase 2 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Aurora kinase A | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Hepatocyte growth factor receptor | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Tyrosine-protein kinase JAK2 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Insulin-like growth factor 1 receptor | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Glycogen synthase kinase-3 beta | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Mitogen-activated protein kinase 1 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Epidermal growth factor receptor | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Casein kinase I isoform delta | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Cyclin-dependent kinase 2 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | RAC-alpha serine/threonine-protein kinase | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Ribosomal protein S6 kinase alpha-3 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Tyrosine-protein kinase Lck | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Ephrin type-B receptor 4 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | Serine/threonine-protein kinase Chk1 | 1 |
| 29545102 | 10.1016/j.bmcl.2018.02.037 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine