Compound Detail
CHEMBL5071369
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Basic Information
| ChEMBL ID | CHEMBL5071369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJUQPBPAHPCBBX-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
4.11
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| NB-4 CHEMBL614188 | IC50 | 4.71 | 4.71 | 19560.0 | 1 |
| NB4-DR1 CHEMBL5058617 | IC50 | 4.58 | 4.58 | 26420.0 | 1 |
| Raji CHEMBL614628 | IC50 | 4.55 | 4.55 | 28450.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.43 | 4.43 | 37500.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.12 | 4.12 | 75580.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.06 | 4.06 | 86300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3503.42 | ng.hr.mL-1 | Mus musculus |
| AUC | 10838.33 | ng.hr.mL-1 | Mus musculus |
| Cmax | 157.31 | nM | Mus musculus |
| T1/2 | 14.2 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incuba... | 34027661 |
| NB-4 | IC50 | = | 19560.0 | nM | 4.71 | Cytotoxicity against human NB-4 cells assessed as reduction in cell viability me... | 34027661 |
| NB4-DR1 | IC50 | = | 26420.0 | nM | 4.58 | Antiproliferative activity against human NB4-DR1 cells assessed as reduction in ... | 34027661 |
| Raji | IC50 | = | 28450.0 | nM | 4.55 | Cytotoxicity against human Raji cells assessed as reduction in cell viability me... | 34027661 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 37500.0 | nM | 4.43 | Inhibition of hERG expressed in CHO cells by whole-cell QPatch automated patch-c... | 34027661 |
| MOLT-4 | IC50 | = | 75580.0 | nM | 4.12 | Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ... | 34027661 |
| HL-60 | IC50 | = | 86300.0 | nM | 4.06 | Cytotoxicity against human HL-60 cells assessed as reduction in cell viability m... | 34027661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34027661 | 10.1021/acs.jmedchem.0c02254 | Unchecked | 66 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | ADMET | 6 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | NB-4 | 4 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | Glycogen synthase kinase-3 beta | 2 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | NB4-DR1 | 2 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | L02 | 2 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | HUVEC | 2 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | MOLT-4 | 1 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | HL-60 | 1 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | Raji | 1 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | Glycogen synthase kinase-3 alpha | 1 |
| 34027661 | 10.1021/acs.jmedchem.0c02254 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine