Compound Detail
CHEMBL1956455
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CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1956455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKQZCAOBKRTYCO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
5.00
ALogP
5
HBA
0
HBD
86.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.43
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 205 | IC50 | = | 37000.0 | nM | 4.43 | Antiproliferative activity against human COLO205 cells after 24 hrs by MTT assay | 22365759 |
| K562 | IC50 | = | 47000.0 | nM | 4.33 | Antiproliferative activity against human K562 cells after 24 hrs by MTT assay | 22365759 |
| IMR-32 | IC50 | = | 52000.0 | nM | 4.28 | Antiproliferative activity against human IMR32 cells after 24 hrs by MTT assay | 22365759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38665820 | 10.1039/d3md00518f | Mycobacterium tuberculosis | 2 |
| 22365759 | 10.1016/j.bmcl.2012.01.126 | K562 | 1 |
| 22365759 | 10.1016/j.bmcl.2012.01.126 | COLO 205 | 1 |
| 22365759 | 10.1016/j.bmcl.2012.01.126 | IMR-32 | 1 |
| 38665820 | 10.1039/d3md00518f | Pseudomonas aeruginosa | 1 |
| 38665820 | 10.1039/d3md00518f | Escherichia coli | 1 |
| 38665820 | 10.1039/d3md00518f | Bacillus subtilis | 1 |
Data from ChEMBL 36 via Core Engine