Compound Detail
CHEMBL2024552
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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2[N+](=O)[O-])[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL2024552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJQMXGFLYULAMJ-QKPPEBSVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
0.65
ALogP
5
HBA
3
HBD
137.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.3 | 7.3 | 50.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 50.3 | nM | 7.3 | Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplat... | 22185476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22185476 | 10.1021/jm2009088 | Unchecked | 1 |
| 22185476 | 10.1021/jm2009088 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine