Compound Detail
CHEMBL5280210
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 | CHEMBL5280210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPJVZSVEIGCFJP-SFHVURJKSA-N |
4
Targets
6
Activities
1
Assay Types
8
PK Parameters
15
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
1.92
ALogP
7
HBA
2
HBD
99.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tau-tubulin kinase 2 CHEMBL3337327 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Tau-tubulin kinase 1 CHEMBL1926492 | IC50 | 8.57 | 7.535 | 2.7 | 2 |
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 5.96 | 5.96 | 1097.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.05 | 5.025 | 8900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 219.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 67.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | 1.2 | - | Rattus norvegicus |
| Fu | 2.1 | - | Homo sapiens |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tau-tubulin kinase 2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of TTBK2 (unknown origin) | 33944571 |
| Tau-tubulin kinase 1 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera... | 33944571 |
| Tau-tubulin kinase 1 | IC50 | = | 315.0 | nM | 6.5 | Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay | 33944571 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 1097.0 | nM | 5.96 | Inhibition of NIK (unknown origin) | 33944571 |
| HepG2 | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human HepG2 cells in glucose containing media incubated for... | 33944571 |
| HepG2 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HepG2 cells in galactose containing media incubated f... | 33944571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33944571 | 10.1021/acs.jmedchem.1c00382 | ADMET | 17 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 6 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Unchecked | 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 1 | 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 | No relevant target | 1 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Adenosine receptor A1 | 1 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Adenosine receptor A2a | 1 |
| 33944571 | 10.1021/acs.jmedchem.1c00382 | Adenosine receptor A3 | 1 |
| - | 10.6019/CHEMBL5303304 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine