Compound Detail
CHEMBL3092177
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Basic Information
| ChEMBL ID | CHEMBL3092177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITFLUPZBSHAGMZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
3.46
ALogP
7
HBA
2
HBD
123.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 330.0 | nM | 6.48 | Antiproliferative activity against human HCT116 cells assessed as cell viability... | 24900605 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of C-Raf (unknown origin) assessed as phosphorylation of MEK1 after 4... | 24900605 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of MEK1 (unknown origin) assessed as phosphorylation of Erk2 preincub... | 24900605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900605 | 10.1021/ml4002419 | Mus musculus | 1 |
| 24900605 | 10.1021/ml4002419 | Liver microsome | 1 |
| 24900605 | 10.1021/ml4002419 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 24900605 | 10.1021/ml4002419 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 24900605 | 10.1021/ml4002419 | HCT-116 | 1 |
| 24900605 | 10.1021/ml4002419 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine