Compound Detail
CHEMBL12644
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Basic Information
| ChEMBL ID | CHEMBL12644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANWIGCCRMNYDJN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
1.41
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.56 | 4.56 | 27780.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6833 | hr | - |
| T1/2 | 0.9667 | hr | - |
| T1/2 | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 27780.0 | nM | 4.56 | Cytotoxicity was evaluated against LS174T-stCPG2(Q)3-expressing cell clone | 9857097 |
| LoVo | IC50 | = | 80000.0 | nM | 4.1 | Inhibitory concentration was evaluated against colorectal tumar cell line LoVo | 8676345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676345 | 10.1021/jm950671l | LoVo | 1 |
| 9857097 | 10.1021/jm980425k | ADMET | 1 |
| 9857097 | 10.1021/jm980425k | NON-PROTEIN TARGET | 1 |
| 8057284 | 10.1021/jm00041a015 | ADMET | 1 |
| 8057284 | 10.1021/jm00041a015 | LS174T | 1 |
| 16078849 | 10.1021/jm0502182 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine