Compound Detail
CHEMBL189478
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CC(C)[C@@H](N)C(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.Cl.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL189478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAVWZDUEUBYNLK-MQWQBNKOSA-N |
| Parent Compound | CHEMBL1626639 |
| Active Moiety | CHEMBL1626639 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
3.59
ALogP
6
HBA
3
HBD
125.6
PSA (Ų)
0.07
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NSCLC CHEMBL612554 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | - | hr | - |
| T1/2 | - | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NSCLC | IC50 | = | 5.012 | nM | 8.3 | 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