Compound Detail
CHEMBL202300
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CN(C)/[N+]([O-])=N/Oc1cc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL202300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMWYZQWHCQIRKO-FXBPSFAMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.3
MW (Da)
2.68
ALogP
9
HBA
2
HBD
186.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 10100.0 | nM | 5.0 | Inhibition of human myeloid leukemia HL60 cell viability | 16451080 |
| HL-60 | IC50 | = | 10100.0 | nM | 5.0 | Antiproliferative activity against human HL60 cell line | 16821795 |
| NIH3T3 | IC50 | = | 80000.0 | nM | 4.1 | Cytotoxicity against mouse embryonic fibroblast NIH3T3 cell line | 16451080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451080 | 10.1021/jm050700k | HCT-15 | 3 |
| 16451080 | 10.1021/jm050700k | LOX IMVI | 3 |
| 16451080 | 10.1021/jm050700k | OVCAR-3 | 3 |
| 16451080 | 10.1021/jm050700k | CAKI-1 | 3 |
| 16451080 | 10.1021/jm050700k | No relevant target | 1 |
| 16451080 | 10.1021/jm050700k | HL-60 | 1 |
| 16451080 | 10.1021/jm050700k | NIH3T3 | 1 |
| 16821795 | 10.1021/jm060022h | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine