Compound Detail
CHEMBL189208
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COCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL189208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVVFERHIJRKZJB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181704 |
| Active Moiety | CHEMBL1181704 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.0
MW (Da)
3.88
ALogP
8
HBA
2
HBD
127.3
PSA (Ų)
0.06
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NSCLC CHEMBL612554 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Mus musculus |
| T1/2 | 0.45 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NSCLC | IC50 | = | 0.631 | nM | 9.2 | Inhibition of NYH Cell line | 15863303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863303 | 10.1016/j.bmcl.2005.03.064 | No relevant target | 2 |
| 15863303 | 10.1016/j.bmcl.2005.03.064 | ADMET | 2 |
| 15863303 | 10.1016/j.bmcl.2005.03.064 | NSCLC | 1 |
Data from ChEMBL 36 via Core Engine