Compound Detail
CHEMBL4092957
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Basic Information
| ChEMBL ID | CHEMBL4092957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTPKRKNMXKTZBA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
261.7
MW (Da)
1.95
ALogP
4
HBA
0
HBD
56.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SNB-19 CHEMBL614164 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| HFF-1 CHEMBL4296427 | IC50 | 5.57 | 5.57 | 2680.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.49 | 5.49 | 3220.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.21 | 5.21 | 6210.0 | 1 |
| C32 CHEMBL1075401 | IC50 | 5.07 | 5.07 | 8430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SNB-19 | IC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human SNB19 cells harboring undetectable levels of NQO1 aft... | 28006669 |
| HFF-1 | IC50 | = | 2680.0 | nM | 5.57 | Cytotoxicity against HFF1 after 72 hrs by WST1 assay | 28006669 |
| MCF7 | IC50 | = | 3220.0 | nM | 5.49 | Cytotoxicity against human MCF7 cells harboring high levels of NQO1 after 72 hrs... | 28006669 |
| MDA-MB-231 | IC50 | = | 6210.0 | nM | 5.21 | Cytotoxicity against human MDA-MB-231 cells harboring undetectable levels of NQO... | 28006669 |
| C32 | IC50 | = | 8430.0 | nM | 5.07 | Cytotoxicity against human C32 cells harboring low levels of NQO1 after 72 hrs b... | 28006669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28006669 | 10.1016/j.ejmech.2016.12.031 | Unchecked | 4 |
| 28006669 | 10.1016/j.ejmech.2016.12.031 | C32 | 1 |
| 28006669 | 10.1016/j.ejmech.2016.12.031 | SNB-19 | 1 |
| 28006669 | 10.1016/j.ejmech.2016.12.031 | MDA-MB-231 | 1 |
| 28006669 | 10.1016/j.ejmech.2016.12.031 | MCF7 | 1 |
| 28006669 | 10.1016/j.ejmech.2016.12.031 | HFF-1 | 1 |
Data from ChEMBL 36 via Core Engine