Compound Detail
CHEMBL3092186
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Basic Information
| ChEMBL ID | CHEMBL3092186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHLSUBLOJXHKMY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.51
ALogP
6
HBA
2
HBD
131.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 27417.06 | ng.hr.mL-1 | Mus musculus |
| CL | 6000.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 87.0 | nM | 7.06 | Antiproliferative activity against human HCT116 cells assessed as cell viability... | 24900605 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincub... | 24900605 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 4... | 24900605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900605 | 10.1021/ml4002419 | ADMET | 2 |
| 24900605 | 10.1021/ml4002419 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 24900605 | 10.1021/ml4002419 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 24900605 | 10.1021/ml4002419 | HCT-116 | 1 |
| 24900605 | 10.1021/ml4002419 | Mus musculus | 1 |
| 24900605 | 10.1021/ml4002419 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine