Compound Detail
CHEMBL481820
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Basic Information
| ChEMBL ID | CHEMBL481820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWYCOEBCJNMAQV-UHFFFAOYSA-N |
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
407.8
MW (Da)
2.42
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.72 | 5.44 | 1900.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| KB CHEMBL398 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human HL60 cells by MTT assay | 19111464 |
| HeLa | IC50 | = | 810.0 | nM | 6.09 | Cytotoxicity agaisnt human HeLa cells by SRB assay | 19111464 |
| HT-29 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity agaisnt human HT29 cells by SRB assay | 19111464 |
| NON-PROTEIN TARGET | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity agaisnt human Rh30 cells by SRB assay | 19111464 |
| HCT-116 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity agaisnt human HCT116 cells by SRB assay | 19111464 |
| MDA-MB-231 | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity agaisnt human MDA-MB-231 cells by SRB assay | 19111464 |
| NON-PROTEIN TARGET | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity agaisnt human KB-3-1 cells by SRB assay | 19111464 |
| A549 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity agaisnt human A549 cells by SRB assay | 19111464 |
| KB | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity agaisnt vincristine-resistant human KB cells by SRB assay | 19111464 |
| K562 | IC50 | = | 19900.0 | nM | 4.7 | Cytotoxicity agaisnt human K562 cells by MTT assay | 19111464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19111464 | 10.1016/j.bmcl.2008.12.032 | MDA-MB-231 | 2 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | NON-PROTEIN TARGET | 2 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | HeLa | 1 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | HL-60 | 1 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | HCT-116 | 1 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | A549 | 1 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | KB | 1 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | HT-29 | 1 |
| 19111464 | 10.1016/j.bmcl.2008.12.032 | K562 | 1 |
Data from ChEMBL 36 via Core Engine