Compound Detail
CHEMBL1917522
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CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
Basic Information
| ChEMBL ID | CHEMBL1917522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSABJBVLFNCGOZ-HKWRFOASSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
398.3
MW (Da)
1.76
ALogP
9
HBA
0
HBD
166.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1703 CHEMBL1075522 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| NCI-H441 CHEMBL1075542 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| NCI-H2122 CHEMBL1075533 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.192 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1703 | IC50 | = | 970.0 | nM | 6.01 | Antiproliferative activity against human NCI-H1703 cells after 72 hrs by MTT ass... | 22003962 |
| NCI-H441 | IC50 | = | 1610.0 | nM | 5.79 | Antiproliferative activity against human NCI-H441 cells after 72 hrs by MTT assa... | 22003962 |
| NON-PROTEIN TARGET | IC50 | = | 1860.0 | nM | 5.73 | Antiproliferative activity against human NCI-H1373 cells after 72 hrs by MTT ass... | 22003962 |
| NCI-H2122 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human NCI-H2122 cells after 72 hrs by MTT ass... | 22003962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22003962 | 10.1021/jm2004128 | NCI-H1703 | 6 |
| 22003962 | 10.1021/jm2004128 | Mus musculus | 3 |
| 22003962 | 10.1021/jm2004128 | Molecular identity unknown | 3 |
| 22003962 | 10.1021/jm2004128 | NON-PROTEIN TARGET | 2 |
| 22003962 | 10.1021/jm2004128 | No relevant target | 1 |
| 22003962 | 10.1021/jm2004128 | NCI-H441 | 1 |
| 22003962 | 10.1021/jm2004128 | NCI-H2122 | 1 |
Data from ChEMBL 36 via Core Engine