Compound Detail
CHEMBL3823303
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Basic Information
| ChEMBL ID | CHEMBL3823303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZWXALUQDOYOJQ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
3.47
ALogP
9
HBA
2
HBD
100.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TAK1/TAB1 CHEMBL3038499 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 8.1 | 8.1 | 8.0 | 2 |
| SW-620 CHEMBL612262 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| SK-CO-1 CHEMBL1075576 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 7.12 | 7.12 | 75.0 | 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 | = | 8.0 | nM | 8.1 | Inhibition of recombinant FLAG-tagged TAK1 kinase domain (unknown origin) expres... | 27448772 |
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant FLAG-tagged TAK1 (unknown origin) co-expressed with TA... | 30576901 |
| TAK1/TAB1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1... | 30576901 |
| SW-620 | IC50 | = | 38.0 | nM | 7.42 | Growth inhibition of human SW620 cells after 96 hrs by SRB assay | 30576901 |
| SK-CO-1 | IC50 | = | 61.0 | nM | 7.21 | Growth inhibition of human SKCO1 cells after 96 hrs by SRB assay | 30576901 |
| LoVo | IC50 | = | 75.0 | nM | 7.12 | Growth inhibition of human LoVo cells after 96 hrs by SRB assay | 30576901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30576901 | 10.1016/j.ejmech.2018.12.025 | Mitogen-activated protein kinase kinase kinase 7 | 3 |
| 30576901 | 10.1016/j.ejmech.2018.12.025 | SW-620 | 2 |
| 27448772 | 10.1016/j.bmc.2016.07.006 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| 30576901 | 10.1016/j.ejmech.2018.12.025 | TAK1/TAB1 | 1 |
| 30576901 | 10.1016/j.ejmech.2018.12.025 | SK-CO-1 | 1 |
| 30576901 | 10.1016/j.ejmech.2018.12.025 | LoVo | 1 |
| 30576901 | 10.1016/j.ejmech.2018.12.025 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine