Compound Detail
CHEMBL3216989
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Basic Information
| ChEMBL ID | CHEMBL3216989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGUUVANGWUYWPU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1615747 |
| Active Moiety | CHEMBL1615747 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
373.8
MW (Da)
4.02
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| L929 CHEMBL612267 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 16.0 | nM | 7.8 | Growth inhibition of human KB-3-1 cells after 5 days by MTT assay | 21963303 |
| HUVEC | IC50 | = | 70.0 | nM | 7.16 | Antiangiogenic activity against human HUVEC cells assessed as suppression of tub... | 21963303 |
| ADMET | IC50 | = | 70.0 | nM | 7.16 | Growth inhibition of rat kangaroo PtK2 cells after 5 days by MTT assay | 21963303 |
| L929 | IC50 | = | 135.0 | nM | 6.87 | Growth inhibition of mouse L929 cells after 5 days by MTT assay | 21963303 |
| NHDF | IC50 | = | 970.0 | nM | 6.01 | Growth inhibition of human NHDF 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 | 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