Compound Detail
CHEMBL2094331
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Basic Information
| ChEMBL ID | CHEMBL2094331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKQONSWBHGBDSB-XFXZXTDPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
222.2
MW (Da)
2.57
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.28 | 5.28 | 5230.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.32 | 4.32 | 47970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 4.19 | nM | 8.38 | Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as ... | 30902399 |
| Trypanosoma brucei brucei | IC50 | = | 5250.0 | nM | 5.28 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| Trypanosoma brucei brucei | IC50 | = | 5230.0 | nM | 5.28 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| A549 | IC50 | = | 47970.0 | nM | 4.32 | Cytotoxicity against human A549 cells assessed as reduction in cell viability me... | 30902399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 2 |
| 30902399 | 10.1016/j.bmc.2019.03.028 | Glycogen synthase kinase-3 beta | 2 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
| 30902399 | 10.1016/j.bmc.2019.03.028 | PBMC | 1 |
| 30902399 | 10.1016/j.bmc.2019.03.028 | A549 | 1 |
| 30902399 | 10.1016/j.bmc.2019.03.028 | Unchecked | 1 |
| 30902399 | 10.1016/j.bmc.2019.03.028 | Rattus norvegicus | 1 |
| 38636130 | 10.1016/j.ejmech.2024.116357 | Serine/threonine-protein kinase tousled-like 2 | 1 |
| 38636130 | 10.1016/j.ejmech.2024.116357 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 38636130 | 10.1016/j.ejmech.2024.116357 | NT-3 growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine