Compound Detail
CHEMBL52805
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COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC3CCCCCCCCCCC3)cccc12
Basic Information
| ChEMBL ID | CHEMBL52805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNSZZHDLJWSBFS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
7.91
ALogP
6
HBA
3
HBD
109.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 3300.0 | nM | 5.48 | Compound was tested for biological activity against human colon carcinoma cell l... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00325-3 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine