Compound Detail
CHEMBL4530453
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Basic Information
| ChEMBL ID | CHEMBL4530453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQSVVUZNLSRPKQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
4.46
ALogP
6
HBA
0
HBD
64.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.34
Kd 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin receptor substrate 1 CHEMBL4523219 | Kd | 5.8 | 5.8 | 1600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
| GRB2-associated-binding protein 1 CHEMBL4523286 | Kd | 4.37 | 4.37 | 42300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin receptor substrate 1 | Kd | = | 1600.0 | nM | 5.8 | Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia co... | - |
| MDA-MB-231 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | - |
| T47D | IC50 | = | 20100.0 | nM | 4.7 | Cytotoxicity in human T47D cells assessed as reduction in cell viability incubat... | - |
| GRB2-associated-binding protein 1 | Kd | = | 42300.0 | nM | 4.37 | Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co... | - |
Data from ChEMBL 36 via Core Engine