Compound Detail
CHEMBL448929
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CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL448929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKFDSQFYKXYVPS-UHFFFAOYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
822.0
MW (Da)
6.85
ALogP
11
HBA
2
HBD
137.3
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resol... | 19101143 |
| Insulin receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GST-tagged insulin receptor expressed in baculovirus by time-resol... | 19101143 |
| Epidermal growth factor receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition of EGFR | 19101143 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of ErbB2 | 19101143 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of ErbB4 | 19101143 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 320.0 | nM | 6.5 | Inhibition of B-raf V600E mutant | 19101143 |
| Tyrosine-protein kinase Lck | IC50 | = | 710.0 | nM | 6.15 | Inhibition of LCK | 19101143 |
| Aurora kinase B | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of Aurora B | 19101143 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of p38alpha | 19101143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Insulin-like growth factor 1 receptor | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Insulin receptor | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Epidermal growth factor receptor | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Serine/threonine-protein kinase B-raf | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Tyrosine-protein kinase Lck | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Aurora kinase B | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Mitogen-activated protein kinase 14 | 1 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine