Compound Detail
CHEMBL2164720
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Basic Information
| ChEMBL ID | CHEMBL2164720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEXWDDVPJQEIJG-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2219834 |
| Active Moiety | CHEMBL2219834 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.6
MW (Da)
6.43
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hs 683 CHEMBL612596 | IC50 | 6.22 | 6.22 | 600.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.6 | 5.535 | 2500.0 | 2 |
| T98G CHEMBL614775 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hs 683 | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of human Hs 683 cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 600.0 | nM | 6.22 | Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy | 25747498 |
| NON-PROTEIN TARGET | IC50 | = | 2500.0 | nM | 5.6 | Growth inhibition of human U373 cells after 3 days by MTT assay | 22770529 |
| NON-PROTEIN TARGET | IC50 | = | 3400.0 | nM | 5.47 | Growth inhibition of human OE21 cells after 3 days by MTT assay | 22770529 |
| T98G | IC50 | = | 11000.0 | nM | 4.96 | Growth inhibition of human T98G cells after 3 days by MTT assay | 22770529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770529 | 10.1021/jm300542e | NON-PROTEIN TARGET | 2 |
| 22770529 | 10.1021/jm300542e | OE33 | 1 |
| 22770529 | 10.1021/jm300542e | Hs 683 | 1 |
| 22770529 | 10.1021/jm300542e | T98G | 1 |
| 25747498 | 10.1016/j.ejmech.2015.02.044 | Hs 683 | 1 |
Data from ChEMBL 36 via Core Engine