Compound Detail
CHEMBL1629981
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Basic Information
| ChEMBL ID | CHEMBL1629981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOKDNTLGUYUDGH-XOBNHNQQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.69
ALogP
5
HBA
0
HBD
72.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.97 | 4.6667 | 10800.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 10800.0 | nM | 4.97 | Cytotoxicity against human Caov3 cells after 72 hrs by MTT assay | 21035234 |
| A549 | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21035234 |
| NON-PROTEIN TARGET | IC50 | = | 20300.0 | nM | 4.69 | Cytotoxicity against human KB3-1 cells after 72 hrs by MTT assay | 21035234 |
| NON-PROTEIN TARGET | IC50 | = | 45800.0 | nM | 4.34 | 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