Compound Detail
CHEMBL2299368
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O=[N+]([O-])c1ccc(NC(=S)NCc2cccc(CNC(=S)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2299368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQTQVOFLKFIVMF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.48
ALogP
6
HBA
4
HBD
134.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MOLT-3 CHEMBL614176 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.12 | 5.12 | 7510.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.46 | 4.46 | 34240.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.05 | 4.05 | 88610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of recombinant human aromatase expressed in baculovirus infected inse... | 31416738 |
| MOLT-3 | IC50 | = | 3360.0 | nM | 5.47 | Cytotoxicity against Homo sapiens (human) MOLT3 cells assessed as inhibition of ... | - |
| HepG2 | IC50 | = | 7510.0 | nM | 5.12 | Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as inhibition of ... | - |
| NON-PROTEIN TARGET | IC50 | = | 34240.0 | nM | 4.46 | Cytotoxicity against Homo sapiens (human) HuCCa1 cells assessed as inhibition of... | - |
| A549 | IC50 | = | 88610.0 | nM | 4.05 | Cytotoxicity against Homo sapiens (human) A549 cells assessed as inhibition of c... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0402-6 | MOLT-3 | 1 |
| - | 10.1007/s00044-012-0402-6 | HepG2 | 1 |
| - | 10.1007/s00044-012-0402-6 | A549 | 1 |
| - | 10.1007/s00044-012-0402-6 | NON-PROTEIN TARGET | 1 |
| 31416738 | 10.1016/j.bmc.2019.08.001 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine