Compound Detail
CHEMBL4203120
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CC(C)=CCC/C(C)=C/Cn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
Basic Information
| ChEMBL ID | CHEMBL4203120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUXJURNTMMHJSM-BBDMXXJHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
494.1
MW (Da)
6.60
ALogP
7
HBA
3
HBD
93.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-derived growth factor receptor alpha CHEMBL2007 | IC50 | 5.32 | 5.32 | 4739.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.14 | 5.14 | 7170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-derived growth factor receptor alpha | IC50 | = | 4739.0 | nM | 5.32 | Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L... | 29089259 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 7170.0 | nM | 5.14 | Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected i... | 29089259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29089259 | 10.1016/j.bmc.2017.10.032 | HCC827 | 2 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | K562 | 2 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | EOL1 | 2 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Calcium/calmodulin-dependent protein kinase type 1 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Vascular endothelial growth factor receptor | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Homeodomain-interacting protein kinase 2 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Glycogen synthase kinase-3 beta | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Ephrin type-A receptor 2 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Eukaryotic elongation factor 2 kinase | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Casein kinase 2 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Casein kinase I isoform delta | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Calcium/calmodulin-dependent protein kinase kinase 2 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Tyrosine-protein kinase BTK | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Aurora kinase B | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | Unchecked | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | MCF7 | 1 |
| 29089259 | 10.1016/j.bmc.2017.10.032 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine