Compound Detail
CHEMBL5283456
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Basic Information
| ChEMBL ID | CHEMBL5283456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISYRCGISNANONJ-KRWDZBQOSA-N |
4
Targets
6
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
1.91
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tau-tubulin kinase 2 CHEMBL3337327 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Tau-tubulin kinase 1 CHEMBL1926492 | IC50 | 8.64 | 8.01 | 2.3 | 2 |
| HepG2 CHEMBL395 | IC50 | 7.27 | 7.095 | 54.0 | 2 |
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 155.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 64.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 5.2 | - | Rattus norvegicus |
| Fu | 2.7 | - | Homo sapiens |
| T1/2 | 3.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tau-tubulin kinase 2 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of TTBK2 (unknown origin) | 33944571 |
| Tau-tubulin kinase 1 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera... | 33944571 |
| Tau-tubulin kinase 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay | 33944571 |
| HepG2 | IC50 | = | 54.0 | nM | 7.27 | Cytotoxicity against human HepG2 cells in glucose containing media incubated for... | 33944571 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 95.0 | nM | 7.02 | Inhibition of NIK (unknown origin) | 33944571 |
| HepG2 | IC50 | = | 120.0 | nM | 6.92 | 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 | 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