Compound Detail
CHEMBL55942
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Basic Information
| ChEMBL ID | CHEMBL55942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHEXTYZLLGWEFS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.0
MW (Da)
4.40
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Ki 1 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2093872 | Ki | 6.15 | 6.15 | 708.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 707.95 | nM | 6.15 | Binding affinity towards benzodiazepine site in GABAA receptor | 11384234 |
| HT-29 | IC50 | = | 4000.0 | nM | 5.4 | In vitro inhibitory concentration required against human colorectal adenocarcino... | 12617913 |
| SGC-7901 | IC50 | = | 5100.0 | nM | 5.29 | In vitro inhibitory concentration required against human gastric adenocarcinoma ... | 12617913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617913 | 10.1016/s0960-894x(02)01081-8 | SGC-7901 | 1 |
| 12617913 | 10.1016/s0960-894x(02)01081-8 | HT-29 | 1 |
| 11384234 | 10.1021/jm000557p | GABA-A receptor; anion channel | 1 |
| 18158201 | 10.1016/j.ejmech.2007.11.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine