Compound Detail
CHEMBL1629979
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Basic Information
| ChEMBL ID | CHEMBL1629979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHNHQRYTGVGSKB-BGPOSVGRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
2.12
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.04 | 4.7233 | 9200.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human Caov3 cells after 72 hrs by MTT assay | 21035234 |
| A549 | IC50 | = | 11100.0 | nM | 4.96 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21035234 |
| NON-PROTEIN TARGET | IC50 | = | 24400.0 | nM | 4.61 | Cytotoxicity against human KB3-1 cells after 72 hrs by MTT assay | 21035234 |
| NON-PROTEIN TARGET | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human multi drug resistant subclone KB 8.5 cells after 72 h... | 21035234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21035234 | 10.1016/j.ejmech.2010.09.058 | NON-PROTEIN TARGET | 3 |
| 21035234 | 10.1016/j.ejmech.2010.09.058 | A549 | 1 |
Data from ChEMBL 36 via Core Engine