Compound Detail
CHEMBL213470
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Basic Information
| ChEMBL ID | CHEMBL213470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUNOSMVKFODNHJ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
346.0
MW (Da)
-0.21
ALogP
3
HBA
3
HBD
121.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 4.03 | 4.03 | 92900.0 | 1 |
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 92900.0 | nM | 4.03 | Antiproliferative activity against human NCI-H460 cell line by MTT assay | 16970405 |
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human recombinant geranylgeranyl diphosphate synthase | 18800762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18800762 | 10.1021/jm800325y | Geranylgeranyl pyrophosphate synthase | 2 |
| 16970405 | 10.1021/jm060280e | MCF7 | 1 |
| 16970405 | 10.1021/jm060280e | NCI-H460 | 1 |
| 16970405 | 10.1021/jm060280e | SF-268 | 1 |
Data from ChEMBL 36 via Core Engine