Compound Detail
CHEMBL192043
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Basic Information
| ChEMBL ID | CHEMBL192043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVSBCPCHSZCYEN-UHFFFAOYSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
311.2
MW (Da)
-1.09
ALogP
4
HBA
4
HBD
142.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.25
EC50 1 meas. best 5.36
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase CHEMBL3693 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Dictyostelium discoideum CHEMBL612373 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| SF-268 CHEMBL613977 | IC50 | 4.34 | 4.34 | 45800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.29 | 4.29 | 50700.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.14 | 4.14 | 71700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | Ki | = | 20.0 | nM | 7.7 | Binding affinity towards Farnesyl diphosphate synthase from leishmania major | 15828834 |
| Unchecked | EC50 | = | 4400.0 | nM | 5.36 | Effective concentration against human Gamma delta T cells | 15828834 |
| Dictyostelium discoideum | IC50 | = | 5600.0 | nM | 5.25 | Inhibitory concentration against Dictyostelium discoideum cell growth | 15828834 |
| SF-268 | IC50 | = | 45800.0 | nM | 4.34 | Antiproliferative activity against human SF-268 cell line by MTT assay | 16970405 |
| MCF7 | IC50 | = | 50700.0 | nM | 4.29 | Antiproliferative activity against human MCF7 cell line by MTT assay | 16970405 |
| NCI-H460 | IC50 | = | 71700.0 | nM | 4.14 | Antiproliferative activity against human NCI-H460 cell line by MTT assay | 16970405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828834 | 10.1021/jm040209d | Farnesyl pyrophosphate synthase | 1 |
| 15828834 | 10.1021/jm040209d | Dictyostelium discoideum | 1 |
| 15828834 | 10.1021/jm040209d | Unchecked | 1 |
| 15828834 | 10.1021/jm040209d | Mus musculus | 1 |
| 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