Compound Detail
CHEMBL4590344
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Basic Information
| ChEMBL ID | CHEMBL4590344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNFAFQJJJRPNMU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
3.63
ALogP
7
HBA
1
HBD
76.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.71
Kd 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GRB2-associated-binding protein 1 CHEMBL4523286 | Kd | 5.66 | 5.66 | 2200.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.18 | 4.18 | 66600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GRB2-associated-binding protein 1 | Kd | = | 2200.0 | nM | 5.66 | Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co... | - |
| T47D | IC50 | = | 19400.0 | nM | 4.71 | Cytotoxicity in human T47D cells assessed as reduction in cell viability incubat... | - |
| MDA-MB-231 | IC50 | = | 66600.0 | nM | 4.18 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | - |
Data from ChEMBL 36 via Core Engine