Compound Detail
CHEMBL1806651
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Basic Information
| ChEMBL ID | CHEMBL1806651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFNDIHQMAHWJNS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
-0.53
ALogP
7
HBA
1
HBD
80.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.89
EC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 10.89 | 10.89 | 0.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 8.86 | 8.86 | 1.4 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 0.013 | nM | 10.89 | Cytotoxicity against human HT-29 cells after 24 hrs by MTS assay | 21605925 |
| ADMET | IC50 | = | 1.38 | nM | 8.86 | Cytotoxicity against human Splenocytes after 24 hrs by MTS assay | 21605925 |
| MDA-MB-231 | EC50 | = | 1.59 | nM | 8.8 | Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTS as... | 21605925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21605925 | 10.1016/j.ejmech.2011.04.061 | HT-29 | 1 |
| 21605925 | 10.1016/j.ejmech.2011.04.061 | ADMET | 1 |
| 21605925 | 10.1016/j.ejmech.2011.04.061 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine