Compound Detail
CHEMBL528330
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CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3/C=C/c2c(C)cccc2C)cc1
Basic Information
| ChEMBL ID | CHEMBL528330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIHQVERTLRHJED-WUKNDPDISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
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 4 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| K562 CHEMBL385 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1.78 | nM | 8.75 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 5.93 | nM | 8.23 | Inhibition of Abl kinase | 18691885 |
| K562 | IC50 | = | 115.0 | nM | 6.94 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 122.0 | nM | 6.91 | Cytotoxicity against mouse BA/F3 cells transfected with wild-type Bcr-Abl | 18691885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18691885 | 10.1016/j.bmcl.2008.06.042 | NON-PROTEIN TARGET | 1 |
| 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