Compound Detail
CHEMBL1314028
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Basic Information
| ChEMBL ID | CHEMBL1314028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXPJQPODQDLGGD-YXLFCKQPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.96
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546 | IC50 | 5.39 | 5.39 | 4040.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.15 | 5.15 | 7140.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.08 | 5.08 | 8220.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.94 | 4.94 | 11550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein | IC50 | = | 4040.0 | nM | 5.39 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ant... | - |
| HT-29 | IC50 | = | 7140.0 | nM | 5.15 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 22551677 |
| PC-3 | IC50 | = | 8220.0 | nM | 5.08 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 22551677 |
| PANC-1 | IC50 | = | 11550.0 | nM | 4.94 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 22551677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PC-3 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | PANC-1 | 1 |
| 22551677 | 10.1016/j.ejmech.2012.04.005 | HT-29 | 1 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Luciferin 4-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine