Compound Detail
CHEMBL2037451
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Basic Information
| ChEMBL ID | CHEMBL2037451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTOHINKLMXPSKL-YVLHZVERSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
2.70
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| T98G CHEMBL614775 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 52.0 | nM | 7.28 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 22564383 |
| T98G | IC50 | = | 139.96 | nM | 6.85 | Cytotoxicity against human T98G cells expressing mutant p53 after 48 hrs by MTT ... | 22564383 |
| NON-PROTEIN TARGET | IC50 | = | 159.96 | nM | 6.8 | Cytotoxicity against human U87 cells expressing wild-type p53 after 48 hrs by MT... | 22564383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22564383 | 10.1016/j.bmc.2012.04.027 | T98G | 1 |
| 22564383 | 10.1016/j.bmc.2012.04.027 | NON-PROTEIN TARGET | 1 |
| 22564383 | 10.1016/j.bmc.2012.04.027 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine