Compound Detail
CHEMBL3884952
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Basic Information
| ChEMBL ID | CHEMBL3884952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTGAPJBPSCUFRO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
3.54
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.12 | 4.0667 | 76490.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 76490.0 | nM | 4.12 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 28065501 |
| NON-PROTEIN TARGET | IC50 | = | 88360.0 | nM | 4.05 | Cytotoxicity against human HF19 cells assessed as reduction in cell viability af... | 28065501 |
| NON-PROTEIN TARGET | IC50 | = | 92780.0 | nM | 4.03 | Cytotoxicity against human TIG1 cells assessed as reduction in cell viability af... | 28065501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28065501 | 10.1016/j.bmc.2016.12.048 | NON-PROTEIN TARGET | 3 |
| 28065501 | 10.1016/j.bmc.2016.12.048 | Leukotriene A-4 hydrolase | 2 |
| 28065501 | 10.1016/j.bmc.2016.12.048 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine