Compound Detail
CHEMBL3216892
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCO)CC1
Basic Information
| ChEMBL ID | CHEMBL3216892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLXPXTHNXDDQNS-GMWAXMIDSA-N |
| Parent Compound | CHEMBL522503 |
| Active Moiety | CHEMBL522503 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.4
MW (Da)
2.57
ALogP
7
HBA
3
HBD
89.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.38 | 7.54 | 4.2 | 2 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.2 | nM | 8.38 | Inhibition of pig GSK3alpha/beta | 18816110 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli | 18816110 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CDK1/cyclin B | 18816110 |
| SH-SY5Y | IC50 | = | 16700.0 | nM | 4.78 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS reduction assay | 18816110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726390 | 10.1021/acs.jnatprod.6b00285 | KCL-22 | 4 |
| 18816110 | 10.1021/jm800648y | No relevant target | 3 |
| 18816110 | 10.1021/jm800648y | Unchecked | 2 |
| 18816110 | 10.1021/jm800648y | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18816110 | 10.1021/jm800648y | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine