Compound Detail
CHEMBL1684602
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Basic Information
| ChEMBL ID | CHEMBL1684602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOIFPDUDGAADFE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.59
ALogP
6
HBA
2
HBD
66.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.99 | 4.99 | 10290.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.59 | 4.59 | 25910.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.46 | 4.46 | 34880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 10290.0 | nM | 4.99 | Cytotoxicity against human HT-29 cells after 2 days by MTT assay | 21353544 |
| HCT-116 | IC50 | = | 25910.0 | nM | 4.59 | Cytotoxicity against human HCT116 cells after 2 days by MTT assay | 21353544 |
| NON-PROTEIN TARGET | IC50 | = | 34880.0 | nM | 4.46 | Cytotoxicity against human A375P cells after 2 days by MTT assay | 21353544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353544 | 10.1016/j.bmcl.2011.01.117 | DU-145 | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | HT-29 | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | HCT-116 | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | NON-PROTEIN TARGET | 2 |
| 21353544 | 10.1016/j.bmcl.2011.01.117 | MCF7 | 2 |
Data from ChEMBL 36 via Core Engine