Compound Detail
CHEMBL466090
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL466090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBLRHIQQGLQOIC-PGUFJCEWSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
817.5
MW (Da)
8.04
ALogP
10
HBA
2
HBD
128.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.96 | 7.6967 | 11.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 531.36 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 11.0 | nM | 7.96 | Cytotoxicity against IL3-dependent mouse FL5.12 cells overexpressing human Bcl2 ... | 18841882 |
| NON-PROTEIN TARGET | EC50 | = | 25.7 | nM | 7.59 | Cytotoxicity against human NCI-H146 cells assessed as cell viability after 48 hr... | 18841882 |
| NON-PROTEIN TARGET | EC50 | = | 29.0 | nM | 7.54 | Cytotoxicity against IL3-dependent mouse FL5.12 cells overexpressing human Bcl-X... | 18841882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18841882 | 10.1021/jm800669s | NON-PROTEIN TARGET | 3 |
| 18841882 | 10.1021/jm800669s | Rattus norvegicus | 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