AVUTOMETINIB
ID: CHEMBL3264002
Name: AVUTOMETINIB
Max Phase:
Phase 2
Learn more
Molecular Formula: C21H18FN5O5S
Molecular Weight: 471.47
Molecule Type: Small molecule
Synonyms and Trade Names:
AVUTOMETINIB
CH-5126766
CH5126766
CKI-27
R-7304
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL3264002
5
Showing 1-5
out of 9 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Carcinoma, Non-Small-Cell Lung
|
non-small cell lung carcinoma
| 2 | |||
| 2. |
Genital Neoplasms, Female
|
female reproductive system neoplasm
| 2 | |||
| 3. |
Ovarian Neoplasms
|
ovarian cancer
| 1 | |||
| 4. |
Breast Neoplasms
|
breast cancer
| 1 | |||
| 5. |
Carcinoma, Endometrioid
|
endometrioid carcinoma
| 1 |
Showing 1-5
out of 9 records
5
Showing 1-2
out of 2 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor
|
INHIBITOR
|
Dual specificity mitogen-activated protein kinase kinase 1
|
SINGLE PROTEIN
|
Homo sapiens
|
---
| ||
| 2. |
Dual specificity mitogen-activated protein kinase kinase 2 inhibitor
|
INHIBITOR
|
Dual specificity mitogen-activated protein kinase kinase 2
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
Showing 1-2
out of 2 records
Compounds similar to CHEMBL3264002
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Showing data from CHEMBL3264002 (AVUTOMETINIB) and its 1 alternative forms.
Bioactivity Summary
Total
360
Kd
IC50
Inhibition
Activity
CL
F
Solubility
GI50
AUC
Drug metabolism
ED50
TGI
pKa
Showing data from CHEMBL3264002 (AVUTOMETINIB) and its 1 alternative forms.
Assay Summary
Total
358
B - Binding
F - Functional
A - ADME
T - Toxicity
P - Physicochemical
Showing data from CHEMBL3264002 (AVUTOMETINIB) and its 1 alternative forms.
Target Summary
Total
312
Enzyme
Unclassified protein
N/A
Transporter
Epigenetic regulator
Ion channel
Membrane receptor
Other cytosolic protein
Histogram Settings
Total
11
Journal:
N/A
Bioorg Med Chem
Eur J Med Chem
ACS Med Chem Lett
Science
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with AVUTOMETINIB (CHEMBL3264002). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not AVUTOMETINIB (CHEMBL3264002) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | active | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | both | 6 |
Molecular Weight:
471.47
Molecular Weight (Monoisotopic):
471.1013
AlogP:
2.68
#Rotatable Bonds:
7
Polar Surface Area:
136.31
Molecular Species:
NEUTRAL
HBA:
8
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
10
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
9.00
CX Basic pKa:
0.97
CX LogP:
1.97
CX LogD:
1.96
Aromatic Rings:
4
Heavy Atoms:
33
QED Weighted:
0.39
Np Likeness Score:
-0.97
UniChem Connectivity Layer Cross References for
CHEMBL3264002
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL3264002 | ||||
| DB15254 | ||||
| CHU | ||||
| 78825 | ||||
| ZINC000068247388 |
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