Compound Detail
CHEMBL4536878
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4536878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJRJVQCVRHEBCR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
4.87
ALogP
7
HBA
1
HBD
93.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.62
Kd 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin receptor substrate 1 CHEMBL4523219 | Kd | 6.92 | 6.92 | 120.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin receptor substrate 1 | Kd | = | 120.0 | nM | 6.92 | Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia co... | - |
| T47D | IC50 | = | 23800.0 | nM | 4.62 | Cytotoxicity in human T47D cells assessed as reduction in cell viability incubat... | - |
| MDA-MB-231 | IC50 | = | 66000.0 | nM | 4.18 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | - |
Data from ChEMBL 36 via Core Engine