Compound Detail
CHEMBL4168439
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Basic Information
| ChEMBL ID | CHEMBL4168439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUCGBTPKFYQLQH-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.2
MW (Da)
3.99
ALogP
4
HBA
2
HBD
62.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas.
Kd 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cellular tumor antigen p53 CHEMBL4096 | Kd | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cellular tumor antigen p53 | Kd | = | 14000.0 | nM | 4.85 | Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (... | 29702446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29702446 | 10.1016/j.ejmech.2018.04.035 | Cellular tumor antigen p53 | 2 |
| 29702446 | 10.1016/j.ejmech.2018.04.035 | Unchecked | 1 |
| 29702446 | 10.1016/j.ejmech.2018.04.035 | Huh-7 | 1 |
| 29702446 | 10.1016/j.ejmech.2018.04.035 | SW1088 | 1 |
| 29702446 | 10.1016/j.ejmech.2018.04.035 | BXPC-3 | 1 |
| 29702446 | 10.1016/j.ejmech.2018.04.035 | WI-38 | 1 |
| 29702446 | 10.1016/j.ejmech.2018.04.035 | NUGC-4 | 1 |
| 29702446 | 10.1016/j.ejmech.2018.04.035 | NUGC-3 | 1 |
Data from ChEMBL 36 via Core Engine