Compound Detail
CHEMBL3216908
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Basic Information
| ChEMBL ID | CHEMBL3216908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKRWVOBWZKHQQO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1186464 |
| Active Moiety | CHEMBL1186464 |
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.3
MW (Da)
4.06
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 5.47 | 5.055 | 3400.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.02 | 4.7325 | 9500.0 | 4 |
| DLD-1 CHEMBL614285 | IC50 | 5.01 | 4.905 | 9800.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human Jurkat cells by Hoechst test | 18656367 |
| NON-PROTEIN TARGET | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against mouse B16F0 cells by Hoechst test | 18656367 |
| DLD-1 | IC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against human DLD1 cells by Hoechst test | 18656367 |
| NON-PROTEIN TARGET | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against mouse B16F0 cells by resazurin reduction test | 18656367 |
| DLD-1 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human DLD1 cells by resazurin reduction test | 18656367 |
| Jurkat | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human Jurkat cells by resazurin reduction test | 18656367 |
| NON-PROTEIN TARGET | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human M4Beu cells by Hoechst test | 18656367 |
| ADMET | IC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against human fibroblast cells by resazurin reduction test | 18656367 |
| NON-PROTEIN TARGET | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human M4Beu cells by resazurin reduction test | 18656367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18656367 | 10.1016/j.bmc.2008.07.015 | NON-PROTEIN TARGET | 4 |
| 18656367 | 10.1016/j.bmc.2008.07.015 | DLD-1 | 2 |
| 18656367 | 10.1016/j.bmc.2008.07.015 | Jurkat | 2 |
| 18656367 | 10.1016/j.bmc.2008.07.015 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine