Compound Detail
CHEMBL97771
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Basic Information
| ChEMBL ID | CHEMBL97771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMWVGXGXHPOEPT-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
5.18
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.58
Kd 2 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.43 | 6.43 | 373.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 5.145 | 602.0 | 2 |
| Ephrin type-B receptor 2 CHEMBL3290 | Kd | 4.23 | 4.23 | 58400.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.23 | 4.23 | 58400.0 | 1 |
| Ephrin type-B receptor 2 CHEMBL3290 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of RIP2 in the presence of 100uM ATP | 17850214 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Src in the presence of 50uM ATP | 17850214 |
| Epidermal growth factor receptor | IC50 | = | 373.0 | nM | 6.43 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in... | 36279692 |
| Unchecked | IC50 | = | 602.0 | nM | 6.22 | ATP-Biotin Probe Labeling and Inhibitor Competition: The ATP-biotin assay was pe... | - |
| Unchecked | Kd | = | 58400.0 | nM | 4.23 | Binding constant for EphB2 tyrosine kinase | 15456253 |
| Ephrin type-B receptor 2 | Kd | = | 58400.0 | nM | 4.23 | Equilibrium binding constant for EPH receptor B2 | 15857128 |
| Unchecked | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of EphB2 receptor tyrosine kinase in ELISA assay | 15456253 |
| Ephrin type-B receptor 2 | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of EPH receptor B2 using ELISA | 15857128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase HCK | 4 |
| 23398362 | 10.1042/bj20121418 | cGMP-dependent protein kinase 1 | 4 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 5/CDK5 activator 1 | 4 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase mTOR | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin receptor | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin-like growth factor 1 receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Protein kinase C beta type | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase Lck | 4 |
| 23398362 | 10.1042/bj20121418 | Death-associated protein kinase 1 | 2 |
| 23398362 | 10.1042/bj20121418 | Ephrin type-A receptor 5 | 2 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 2/cyclin A | 2 |
| 17850214 | 10.1042/bj20070797 | Unchecked | 2 |
| 23398362 | 10.1042/bj20121418 | Fibroblast growth factor receptor 3 | 2 |
| 23398362 | 10.1042/bj20121418 | Ephrin type-A receptor 4 | 2 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 2/cyclin E | 2 |
| 23398362 | 10.1042/bj20121418 | Fibroblast growth factor receptor 4 | 2 |
| 17360676 | 10.1073/pnas.0611681104 | Dengue virus | 2 |
| 23398362 | 10.1042/bj20121418 | Casein kinase I isoform gamma-3 | 2 |
| 15857128 | 10.1021/jm0492204 | Ephrin type-B receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine