Compound Detail
CHEMBL5591410
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Basic Information
| ChEMBL ID | CHEMBL5591410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMFLMXUPFWKERE-MRXNPFEDSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
3.74
ALogP
9
HBA
3
HBD
120.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Kd 1 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | Kd | 9.38 | 9.38 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| KYSE-520 cell line CHEMBL612701 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | Kd | = | 0.42 | nM | 9.38 | Binding affinity to SHP2 (unknown origin) by SPR analysis | 39110625 |
| Unchecked | IC50 | = | 2.4 | nM | 8.62 | Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... | 39110625 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unkno... | 39110625 |
| KYSE-520 cell line | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human KYSE520 cells incubated for 6 days by C... | 39110625 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2000.0 | nM | 5.7 | 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 |
| 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