MERESTINIB
ID: CHEMBL3545307
Name: MERESTINIB
Max Phase:
Phase 2
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Molecular Formula: C30H22F2N6O3
Molecular Weight: 552.54
Molecule Type: Small molecule
Synonyms and Trade Names:
LY-2801653
LY2801653
MERESTINIB
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL3545307
5
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out of 8 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. |
Biliary Tract Neoplasms
|
biliary tract cancer
| 2 | |||
| 3. |
Pancreatic Neoplasms
|
pancreatic carcinoma
| 1 | |||
| 4. |
Colorectal Neoplasms
|
colorectal carcinoma
| 1 | |||
| 5. |
Melanoma
|
cutaneous melanoma
| 1 |
Showing 1-5
out of 8 records
5
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| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Hepatocyte growth factor receptor inhibitor
|
INHIBITOR
|
Hepatocyte growth factor receptor
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
Showing 1-1
out of 1 records
Target Summary
Total
310
Enzyme
Unclassified protein
N/A
Transporter
Epigenetic regulator
Membrane receptor
Other cytosolic protein
Histogram Settings
Total
13
Journal:
N/A
J Med Chem
Science
Eur J Med Chem
ACS Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with MERESTINIB (CHEMBL3545307). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not MERESTINIB (CHEMBL3545307) 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 | empty | both | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | active | active | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | active | active | active | 6 |
Molecular Weight:
552.54
Molecular Weight (Monoisotopic):
552.1721
AlogP:
5.75
#Rotatable Bonds:
6
Polar Surface Area:
106.83
Molecular Species:
NEUTRAL
HBA:
7
HBD:
2
#RO5 Violations:
2
HBA (Lipinski):
9
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
2
CX Acidic pKa:
13.03
CX Basic pKa:
2.29
CX LogP:
4.31
CX LogD:
4.31
Aromatic Rings:
6
Heavy Atoms:
41
QED Weighted:
0.27
Np Likeness Score:
-1.82
UniChem Connectivity Layer Cross References for
CHEMBL3545307
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL3545307 | ||||
| DB12381 | ||||
| L1X | ||||
| 9841 | ||||
| ZINC000095926668 |
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