Compound Detail
CHEMBL398105
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
Basic Information
| ChEMBL ID | CHEMBL398105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCKGMUVVDDCICI-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
5.55
ALogP
3
HBA
3
HBD
117.9
PSA (Ų)
0.11
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 5.91 | 5.905 | 1230.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.9 | 5.875 | 1258.9 | 2 |
| SF-268 CHEMBL613977 | IC50 | 5.8 | 5.785 | 1584.9 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.13 | 5.115 | 7450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 1230.0 | nM | 5.91 | Growth inhibition of human NCI-H460 cells after 4 days by MTT assay | 17963374 |
| NCI-H460 | IC50 | = | 1258.93 | nM | 5.9 | Growth inhibition of human NCI-H460 cells after 4 days by MTT assay | 17963374 |
| MCF7 | IC50 | = | 1258.93 | nM | 5.9 | Growth inhibition of human MCF7 cells after 4 days by MTT assay | 17963374 |
| MCF7 | IC50 | = | 1410.0 | nM | 5.85 | Growth inhibition of human MCF7 cells after 4 days by MTT assay | 17963374 |
| SF-268 | IC50 | = | 1584.89 | nM | 5.8 | Growth inhibition of human SF268 cells after 4 days by MTT assay | 17963374 |
| SF-268 | IC50 | = | 1710.0 | nM | 5.77 | Growth inhibition of human SF268 cells after 4 days by MTT assay | 17963374 |
| Farnesyl pyrophosphate synthase | IC50 | = | 7450.0 | nM | 5.13 | Inhibition of human FPPS | 17963374 |
| Farnesyl pyrophosphate synthase | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of human FPPS | 17963374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17963374 | 10.1021/jm700991k | NCI-H460 | 2 |
| 17963374 | 10.1021/jm700991k | MCF7 | 2 |
| 17963374 | 10.1021/jm700991k | SF-268 | 2 |
| 17963374 | 10.1021/jm700991k | Farnesyl pyrophosphate synthase | 2 |
Data from ChEMBL 36 via Core Engine