Compound Detail
CHEMBL3823127
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CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3823127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USMAPSJMQVFIAW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.29
ALogP
6
HBA
2
HBD
98.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of GST-tagged TAK1 (unknown origin) expressed in sf9 cells coexpressi... | 27448772 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 5.4 | nM | 8.27 | Inhibition of FLT3 (unknown origin) | 27448772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27448772 | 10.1016/j.bmc.2016.07.006 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| 27448772 | 10.1016/j.bmc.2016.07.006 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine