Compound Detail
CHEMBL1652398
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CC)CCc1cccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c1
Basic Information
| ChEMBL ID | CHEMBL1652398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLYQLZRTNURPGL-QIXIFPRPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
5.11
ALogP
9
HBA
2
HBD
98.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.41 | 8.125 | 3.9 | 2 |
| A549 CHEMBL392 | IC50 | 8.13 | 8.13 | 7.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 0.77 | nM | 9.11 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 21145139 |
| NON-PROTEIN TARGET | IC50 | = | 3.87 | nM | 8.41 | Cytotoxicity against human KB/VCR cells after 72 hrs by MTT assay | 21145139 |
| A549 | IC50 | = | 7.49 | nM | 8.13 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21145139 |
| NON-PROTEIN TARGET | IC50 | = | 14.6 | nM | 7.84 | Cytotoxicity against human 95-D cells after 72 hrs by MTT assay | 21145139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21145139 | 10.1016/j.ejmech.2010.11.016 | KB | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | NON-PROTEIN TARGET | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | A549 | 1 |
Data from ChEMBL 36 via Core Engine