Compound Detail
CHEMBL4170894
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Basic Information
| ChEMBL ID | CHEMBL4170894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZUZDXSTWPMHFT-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
4.77
ALogP
4
HBA
2
HBD
38.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.22
Kd 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NUGC-3 CHEMBL614208 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| NUGC-4 CHEMBL613519 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cellular tumor antigen p53 CHEMBL4096 | Kd | 5.0 | 5.0 | 10000.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NUGC-3 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human NUGC3 cells harboring p53 Y220C mutant ... | 29702446 |
| WI-38 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human WI38 cells after 72 hrs by CellTiter-Gl... | 29702446 |
| NUGC-4 | IC50 | = | 9000.0 | nM | 5.05 | Antiproliferative activity against human NUGC4 cells harboring wild-type p53 aft... | 29702446 |
| Cellular tumor antigen p53 | Kd | = | 10000.0 | nM | 5.0 | Binding affinity to p53 Y220C mutant (unknown origin) | 29702446 |
| BXPC-3 | IC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against human BxPC3 cells harboring p53 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 |
| 36561072 | 10.1039/d2md00246a | Cellular tumor antigen p53 | 1 |
| 39169826 | 10.1021/acs.jmedchem.4c01497 | Cellular tumor antigen p53 | 1 |
Data from ChEMBL 36 via Core Engine