Compound Detail
CHEMBL4166894
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Basic Information
| ChEMBL ID | CHEMBL4166894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSYVUCWGXLBPOV-BUHFOSPRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
4.74
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| KB CHEMBL398 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| TK-10 CHEMBL614056 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 35026948 |
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human KB-VIN cells assessed as reduction in c... | 35026948 |
| MDA-MB-231 | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 35026948 |
| KB | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 35026948 |
| MCF7 | IC50 | = | 9800.0 | nM | 5.01 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 35026948 |
| TK-10 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human TK10 cells assessed as cell survival after 24 hrs by ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00456C | Nuclear factor erythroid 2-related factor 2 | 3 |
| - | 10.1039/C6MD00456C | MCF7 | 1 |
| - | 10.1039/C6MD00456C | HT-29 | 1 |
| - | 10.1039/C6MD00456C | TK-10 | 1 |
| - | 10.1039/C6MD00456C | HK-2 | 1 |
| - | 10.1039/C6MD00456C | Salmonella typhimurium | 1 |
| 35026948 | 10.1021/acs.jnatprod.1c00867 | A549 | 1 |
| 35026948 | 10.1021/acs.jnatprod.1c00867 | MDA-MB-231 | 1 |
| 35026948 | 10.1021/acs.jnatprod.1c00867 | MCF7 | 1 |
| 35026948 | 10.1021/acs.jnatprod.1c00867 | KB | 1 |
| 35026948 | 10.1021/acs.jnatprod.1c00867 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine