Compound Detail
CHEMBL81277
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Basic Information
| ChEMBL ID | CHEMBL81277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJCOFIVXYUMIQK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
428.9
MW (Da)
4.36
ALogP
5
HBA
1
HBD
88.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 75.0 | nM | 7.12 | Growth inhibition of human HT-29 cells after 96 hrs by CCK-8 assay | 24157370 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase... | 24157370 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphor... | 24157370 |
| PBMC | IC50 | = | 310.0 | nM | 6.51 | In vitro inhibition of tumor necrosis factor alpha production in LPS-challenged ... | 15109623 |
| HCT-116 | IC50 | = | 360.0 | nM | 6.44 | Growth inhibition of human HCT116 cells after 96 hrs by CCK-8 assay | 24157370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24157370 | 10.1016/j.bmcl.2013.10.001 | ADMET | 3 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | HCT-116 | 2 |
| 15109623 | 10.1016/j.bmcl.2004.03.022 | PBMC | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | Mus musculus | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | Liver microsome | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | HT-29 | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine