Compound Detail
CHEMBL4455357
TP-020 Enter ChEMBL ID:
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Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
Basic Information
| ChEMBL ID | CHEMBL4455357 |
| Name | TP-020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSZRYLHBOKTNBO-UHFFFAOYSA-N |
8
Targets
16
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
654.0
MW (Da)
5.45
ALogP
8
HBA
1
HBD
113.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 8.62
Ki 5 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2375203 | IC50 | 8.62 | 8.62 | 2.4 | 2 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL3603729 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630 | IC50 | 8.11 | 7.586 | 7.8 | 5 |
| 2-acylglycerol O-acyltransferase 2 CHEMBL2439944 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL4524036 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.34 | 5.3333 | 4570.9 | 3 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
| Acetyl-CoA acetyltransferase, mitochondrial CHEMBL2616 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2436.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.417 | mL.min-1.kg-1 | Mus musculus |
| F | 50.0 | % | Mus musculus |
| MRT | 3.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 262 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 262 |
| - | 10.6019/CHEMBL4689842 | U2OS | 261 |
| - | 10.6019/CHEMBL4507302 | Tyrosine-protein kinase ABL1 | 15 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507302 | Epidermal growth factor receptor | 12 |
| - | 10.6019/CHEMBL4507302 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| - | 10.6019/CHEMBL4507302 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4507302 | Mast/stem cell growth factor receptor Kit | 9 |
| - | 10.6019/CHEMBL4507302 | Unchecked | 8 |
| 26100443 | 10.1016/j.bmc.2015.06.003 | ADMET | 6 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507302 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| - | 10.6019/CHEMBL4507302 | 5-hydroxytryptamine receptor 1D | 3 |
| - | 10.6019/CHEMBL4507302 | ALK tyrosine kinase receptor | 3 |
| - | 10.6019/CHEMBL4507302 | Hepatocyte growth factor receptor | 3 |
| - | 10.6019/CHEMBL4507302 | Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase | 3 |
| - | 10.6019/CHEMBL4507302 | Sigma intracellular receptor 2 | 3 |
Data from ChEMBL 36 via Core Engine