Compound Detail
CHEMBL495617
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CCCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
Basic Information
| ChEMBL ID | CHEMBL495617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DATRTCJGCFQUHH-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
6.55
ALogP
8
HBA
2
HBD
94.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Blood CHEMBL613416 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 8.2 | nM | 8.09 | Inhibition of Tpl2 kinase by ELISA | 19464884 |
| Blood | IC50 | = | 900.0 | nM | 6.05 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19464884 |
| Unchecked | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of CAMK2 | 19464884 |
| Epidermal growth factor receptor | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of EGFR | 19464884 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 72000.0 | nM | 4.14 | Inhibition of Src | 19464884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Unchecked | 10 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | No relevant target | 2 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | MAP kinase-activated protein kinase 2 | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Epidermal growth factor receptor | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Mitogen-activated protein kinase kinase kinase 8 | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Blood | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine