Compound Detail
CHEMBL520540
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
CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C\c2c(C)cccc2C)cc1
Basic Information
| ChEMBL ID | CHEMBL520540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIHQVERTLRHJED-MSUUIHNZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
7.75
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.26 | 7.26 | 54.3 | 1 |
| K562 CHEMBL385 | IC50 | 6.02 | 6.02 | 964.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 6.58 | nM | 8.18 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 54.3 | nM | 7.26 | Inhibition of Abl kinase | 18691885 |
| K562 | IC50 | = | 964.0 | nM | 6.02 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18691885 | 10.1016/j.bmcl.2008.06.042 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 18691885 | 10.1016/j.bmcl.2008.06.042 | Tyrosine-protein kinase ABL1 | 1 |
| 18691885 | 10.1016/j.bmcl.2008.06.042 | K562 | 1 |
Data from ChEMBL 36 via Core Engine