Compound Detail
CHEMBL4461721
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CC1CCN(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4461721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQUZOQLXSYSQDX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.50
ALogP
5
HBA
0
HBD
83.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 56.0 | nM | 7.25 | Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... | 31070915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31070915 | 10.1021/acs.jmedchem.9b00532 | DLD-1 | 1 |
| 31070915 | 10.1021/acs.jmedchem.9b00532 | HCT-116 | 1 |
| 31070915 | 10.1021/acs.jmedchem.9b00532 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine