Compound Detail
CHEMBL3314602
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Basic Information
| ChEMBL ID | CHEMBL3314602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQJGDWRSGSISRW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
3.54
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human MDA-MB-231 cells by MTT assay | 24960143 |
| ADMET | IC50 | = | 6600.0 | nM | 5.18 | Cytotoxicity against human HL7702 cells by MTT assay | 24960143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24960143 | 10.1021/np5003498 | HepG2 | 1 |
| 24960143 | 10.1021/np5003498 | MCF7 | 1 |
| 24960143 | 10.1021/np5003498 | MDA-MB-231 | 1 |
| 24960143 | 10.1021/np5003498 | ADMET | 1 |
| 24960143 | 10.1021/np5003498 | RAW264.7 | 1 |
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Alpha-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine