Compound Detail
CHEMBL609683
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C/N=C(\S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCNC(=O)Nc3ccccc3)cccc12.O=[N+]([O-])O
Basic Information
| ChEMBL ID | CHEMBL609683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJTMNPCQJIEDTB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1198654 |
| Active Moiety | CHEMBL1198654 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
4.20
ALogP
5
HBA
5
HBD
110.8
PSA (Ų)
0.07
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 4.5 | 4.5 | 31900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 31900.0 | nM | 4.5 | Cytotoxicity against human H460 cell line by MTS assay | 16722638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722638 | 10.1021/jm060035v | HL-60 | 1 |
| 16722638 | 10.1021/jm060035v | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine