Compound Detail
CHEMBL5405205
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COc1ccc(/N=C2/NC(C)(C)/C(=C/c3ccc(Br)cc3)S2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL5405205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVWLBMDSJFCCPN-YVLHZVERSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.3
MW (Da)
5.51
ALogP
5
HBA
1
HBD
76.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KYSE-150 cell line CHEMBL613998 | IC50 | 5.0 | 5.0 | 10070.0 | 1 |
| HET-1A CHEMBL4296426 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| KYSE-30 CHEMBL4513130 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KYSE-150 cell line | IC50 | = | 10070.0 | nM | 5.0 | Antiproliferative activity against human KYSE-150 cell line assessed as inhibiti... | 36508971 |
| HET-1A | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against human HET-1A cells assessed as inhibition of ... | 36508971 |
| KYSE-30 | IC50 | = | 16800.0 | nM | 4.78 | Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... | 36508971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36508971 | 10.1016/j.ejmech.2022.114909 | KYSE-150 cell line | 9 |
| 36508971 | 10.1016/j.ejmech.2022.114909 | KYSE-30 | 5 |
| 36508971 | 10.1016/j.ejmech.2022.114909 | Unchecked | 4 |
| 36508971 | 10.1016/j.ejmech.2022.114909 | HET-1A | 2 |
Data from ChEMBL 36 via Core Engine