Compound Detail
CHEMBL3108870
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Basic Information
| ChEMBL ID | CHEMBL3108870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDCAUPBWFJKZDY-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
426.9
MW (Da)
3.31
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Ki 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent 6-phosphofructokinase CHEMBL5686 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| ATP-dependent 6-phosphofructokinase CHEMBL5686 | Ki | 7.28 | 6.95 | 52.0 | 2 |
| ATP-dependent 6-phosphofructokinase CHEMBL3108659 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent 6-phosphofructokinase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-... | 24900769 |
| ATP-dependent 6-phosphofructokinase | Ki | = | 52.0 | nM | 7.28 | Competitive inhibition Trypanosoma brucei PFK using fructose-6-phosphate as subs... | 24900769 |
| ATP-dependent 6-phosphofructokinase | IC50 | = | 172.0 | nM | 6.76 | Inhibition of Trypanosoma cruzi PFK | 24900769 |
| ATP-dependent 6-phosphofructokinase | Ki | = | 240.0 | nM | 6.62 | Mixed type inhibition Trypanosoma brucei PFK using ATP as substrate by Line-weav... | 24900769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900769 | 10.1021/ml400259d | ATP-dependent 6-phosphofructokinase | 6 |
| 24900769 | 10.1021/ml400259d | Plasma | 2 |
| 24900769 | 10.1021/ml400259d | Liver microsome | 2 |
| 30641409 | 10.1016/j.ejmech.2019.01.013 | Unchecked | 2 |
| 24900769 | 10.1021/ml400259d | ADMET | 1 |
| 24900769 | 10.1021/ml400259d | No relevant target | 1 |
| 24900769 | 10.1021/ml400259d | MRC5 | 1 |
| 24900769 | 10.1021/ml400259d | Trypanosoma brucei brucei | 1 |
| 24900769 | 10.1021/ml400259d | ATP-dependent 6-phosphofructokinase, muscle type | 1 |
Data from ChEMBL 36 via Core Engine