Compound Detail
CHEMBL3217111
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Basic Information
| ChEMBL ID | CHEMBL3217111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKQQTNRRRDISIH-SQKCAUCHSA-N |
| Parent Compound | CHEMBL1197188 |
| Active Moiety | CHEMBL1197188 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.65
ALogP
5
HBA
1
HBD
57.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| KB CHEMBL398 | IC50 | 5.06 | 5.06 | 8690.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.05 | 5.05 | 8870.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 8690.0 | nM | 5.06 | Anticancer activity against human KB cells after 72 hrs by SRB assay | 19645447 |
| A549 | IC50 | = | 8800.0 | nM | 5.06 | Anticancer activity against human A549 cells after 72 hrs by SRB assay | 19645447 |
| NON-PROTEIN TARGET | IC50 | = | 8870.0 | nM | 5.05 | Anticancer activity against human KBVIN cells after 72 hrs by SRB assay | 19645447 |
| DU-145 | IC50 | = | 9600.0 | nM | 5.02 | Anticancer activity against human DU145 cells after 72 hrs by SRB assay | 19645447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19645447 | 10.1021/jm9009263 | KB | 1 |
| 19645447 | 10.1021/jm9009263 | NON-PROTEIN TARGET | 1 |
| 19645447 | 10.1021/jm9009263 | A549 | 1 |
| 19645447 | 10.1021/jm9009263 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine