Compound Detail
CHEMBL95002
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Basic Information
| ChEMBL ID | CHEMBL95002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPMOASVPWGHSCQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.36
ALogP
8
HBA
1
HBD
88.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) CHEMBL2111351 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) | IC50 | = | 8.0 | nM | 8.1 | Inhibition of ERK-phosphorylation by Raf-MEK-ERK in coupled ELISA | 11133101 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA | 11133101 |
| LoVo | IC50 | = | 250.0 | nM | 6.6 | Inhibition of LoVo human colon tumor cell proliferation | 11133101 |
| COLO 205 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of COLO 205 human colon tumor cell proliferation | 11133101 |
| SW-620 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of SW620 human colon tumor cell proliferation | 11133101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133101 | 10.1016/s0960-894x(00)00580-1 | Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) | 1 |
| 11133101 | 10.1016/s0960-894x(00)00580-1 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 11133101 | 10.1016/s0960-894x(00)00580-1 | COLO 205 | 1 |
| 11133101 | 10.1016/s0960-894x(00)00580-1 | LoVo | 1 |
| 11133101 | 10.1016/s0960-894x(00)00580-1 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine