Compound Detail
CHEMBL4789817
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Basic Information
| ChEMBL ID | CHEMBL4789817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSKLARGYVMOWIX-GOSISDBHSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.0
MW (Da)
3.68
ALogP
8
HBA
3
HBD
120.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.01
Kd 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | Kd | 8.89 | 8.89 | 1.3 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.43 | 8.415 | 3.7 | 2 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.98 | nM | 9.01 | Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | Kd | = | 1.3 | nM | 8.89 | Binding affinity to SHP2 (unknown origin) by SPR analysis | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unkno... | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 4.0 | nM | 8.4 | Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiF... | 32460492 |
| KYSE-520 cell line | IC50 | = | 4.3 | nM | 8.37 | Antiproliferative activity against human KYSE520 cells incubated for 6 days by C... | 39110625 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human ERG by manual patch clamp method | 39110625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Tyrosine-protein phosphatase non-receptor type 11 | 2 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | ADMET | 2 |
| 32460492 | 10.1021/acs.jmedchem.0c00249 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | KYSE-520 cell line | 1 |
| 39110625 | 10.1021/acs.jmedchem.4c00360 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine