Compound Detail
CHEMBL508093
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL508093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITFHGSGWNBNFCM-DIPNUNPCSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
855.5
MW (Da)
7.65
ALogP
11
HBA
2
HBD
137.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.21 | 6.21 | 610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 992.36 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 200.0 | nM | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 610.0 | nM | 6.21 | Cytotoxicity against human NCI-H146 cells assessed as cell viability after 48 hr... | 18841882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18841882 | 10.1021/jm800669s | Rattus norvegicus | 3 |
| 18841882 | 10.1021/jm800669s | NON-PROTEIN TARGET | 1 |
| 18841882 | 10.1021/jm800669s | Unchecked | 1 |
| 18841882 | 10.1021/jm800669s | Bcl2-associated agonist of cell death | 1 |
| 18841882 | 10.1021/jm800669s | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine