Compound Detail
CHEMBL3216768
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Basic Information
| ChEMBL ID | CHEMBL3216768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNYQVUHSWLQZLM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL46215 |
| Active Moiety | CHEMBL46215 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.37
ALogP
7
HBA
1
HBD
80.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| L929 CHEMBL612267 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 70.0 | nM | 7.16 | Growth inhibition of human KB-3-1 cells after 5 days by MTT assay | 21963303 |
| PC-3 | IC50 | = | 90.0 | nM | 7.05 | Growth inhibition of human PC3 cells after 5 days by MTT assay | 21963303 |
| NHDF | IC50 | = | 140.0 | nM | 6.85 | Growth inhibition of human NHDF cells after 5 days by MTT assay | 21963303 |
| L929 | IC50 | = | 220.0 | nM | 6.66 | Growth inhibition of mouse L929 cells after 5 days by MTT assay | 21963303 |
| HUVEC | IC50 | = | 290.0 | nM | 6.54 | Antiangiogenic activity against human HUVEC cells assessed as suppression of tub... | 21963303 |
| ADMET | IC50 | = | 450.0 | nM | 6.35 | Growth inhibition of rat kangaroo PtK2 cells after 5 days by MTT assay | 21963303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21963303 | 10.1016/j.bmcl.2011.09.005 | NON-PROTEIN TARGET | 2 |
| 21963303 | 10.1016/j.bmcl.2011.09.005 | Tubulin | 1 |
| 21963303 | 10.1016/j.bmcl.2011.09.005 | HUVEC | 1 |
| 21963303 | 10.1016/j.bmcl.2011.09.005 | NHDF | 1 |
| 21963303 | 10.1016/j.bmcl.2011.09.005 | ADMET | 1 |
| 21963303 | 10.1016/j.bmcl.2011.09.005 | PC-3 | 1 |
| 21963303 | 10.1016/j.bmcl.2011.09.005 | L929 | 1 |
Data from ChEMBL 36 via Core Engine