Compound Detail
CHEMBL5273263
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5273263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZLQQYUWMGFXDE-INIZCTEOSA-N |
4
Targets
6
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
1.31
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tau-tubulin kinase 2 CHEMBL3337327 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Tau-tubulin kinase 1 CHEMBL1926492 | IC50 | 7.75 | 7.17 | 18.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 6.85 | 6.8 | 140.0 | 2 |
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 6.17 | 6.17 | 675.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 13.0 | - | Rattus norvegicus |
| Fu | 8.8 | - | Homo sapiens |
| T1/2 | 4.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tau-tubulin kinase 2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of TTBK2 (unknown origin) | 33944571 |
| Tau-tubulin kinase 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera... | 33944571 |
| HepG2 | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against human HepG2 cells in glucose containing media incubated for... | 33944571 |
| HepG2 | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human HepG2 cells in galactose containing media incubated f... | 33944571 |
| Tau-tubulin kinase 1 | IC50 | = | 259.0 | nM | 6.59 | Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay | 33944571 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 675.0 | nM | 6.17 | Inhibition of NIK (unknown origin) | 33944571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33944571 | 10.1021/acs.jmedchem.1c00382 | ADMET | 12 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | No relevant target | 3 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Tau-tubulin kinase 1 | 2 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | HepG2 | 2 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Tau-tubulin kinase 2 | 1 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Mitogen-activated protein kinase kinase kinase 14 | 1 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine