Compound Detail
CHEMBL4591779
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Basic Information
| ChEMBL ID | CHEMBL4591779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBACUFJHKRZWAR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
2.58
ALogP
8
HBA
1
HBD
84.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.37
Kd 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin receptor substrate 1 CHEMBL4523219 | Kd | 4.79 | 4.79 | 16200.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.37 | 4.37 | 43200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin receptor substrate 1 | Kd | = | 16200.0 | nM | 4.79 | Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia co... | - |
| T47D | IC50 | = | 43200.0 | nM | 4.37 | Cytotoxicity in human T47D cells assessed as reduction in cell viability incubat... | - |
Data from ChEMBL 36 via Core Engine