Compound Detail
CHEMBL472237
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Basic Information
| ChEMBL ID | CHEMBL472237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHTJIRGUQMQUSP-YKRDXMSESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
425.7
MW (Da)
6.01
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 4.99 | 4.99 | 10150.0 | 1 |
| SUP-T1 CHEMBL614940 | IC50 | 4.81 | 4.81 | 15450.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.65 | 4.65 | 22360.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 4.34 | 4.34 | 45390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 10150.0 | nM | 4.99 | Cytotoxicity against human SKBR3 cells after 24 hrs by CellTiter-Blue assay | 19171486 |
| SUP-T1 | IC50 | = | 15450.0 | nM | 4.81 | Cytotoxicity against human SupT1 cells after 24 hrs by CellTiter-Blue assay | 19171486 |
| MCF7 | IC50 | = | 16300.0 | nM | 4.79 | Cytotoxicity against human MCF7 cells after 24 hrs by CellTiter-Blue assay | 19171486 |
| MDA-MB-231 | IC50 | = | 22360.0 | nM | 4.65 | Cytotoxicity against human MDA-MB-231 cells after 24 hrs by CellTiter-Blue assay | 19171486 |
| NHDF | IC50 | = | 45390.0 | nM | 4.34 | Cytotoxicity against NHDF after 24 hrs by CellTiter-Blue assay | 19171486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19171486 | 10.1016/j.bmc.2009.01.005 | SUP-T1 | 5 |
| 19171486 | 10.1016/j.bmc.2009.01.005 | MCF7 | 1 |
| 19171486 | 10.1016/j.bmc.2009.01.005 | MDA-MB-231 | 1 |
| 19171486 | 10.1016/j.bmc.2009.01.005 | SK-BR-3 | 1 |
| 19171486 | 10.1016/j.bmc.2009.01.005 | NHDF | 1 |
Data from ChEMBL 36 via Core Engine