Compound Detail
CHEMBL493656
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
Basic Information
| ChEMBL ID | CHEMBL493656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUDVRTTVWXVPMO-HLDOLBPXSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
3.22
ALogP
7
HBA
2
HBD
78.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.13 | 11.0 | 2 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.33 | 6.33 | 468.0 | 1 |
| KCL-22 CHEMBL4296452 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1.7 | nM | 8.77 | Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [... | 27726390 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of pig GSK3alpha/beta | 18816110 |
| Aurora kinase A | IC50 | = | 330.0 | nM | 6.48 | Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence o... | 27726390 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 468.0 | nM | 6.33 | Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [3... | 27726390 |
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli | 18816110 |
| KCL-22 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human KCL22 cells harboring ABL1 T315I mutant assessed as r... | 27726390 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of CDK1/cyclin B | 18816110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726390 | 10.1021/acs.jnatprod.6b00285 | KCL-22 | 4 |
| 18816110 | 10.1021/jm800648y | Unchecked | 2 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Tyrosine-protein kinase ABL1 | 2 |
| 18816110 | 10.1021/jm800648y | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18816110 | 10.1021/jm800648y | SH-SY5Y | 1 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Aurora kinase A | 1 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine