Compound Detail
CHEMBL4098877
MLi-2 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
C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4098877 |
| Name | MLi-2 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATUUNJCZCOMUKD-OKILXGFUSA-N |
15
Targets
81
Activities
3
Assay Types
30
PK Parameters
20
Publications
1
Known Names
Molecular Properties
379.5
MW (Da)
3.56
ALogP
6
HBA
1
HBD
76.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 65 meas. best 9.4
Ki 9 meas. best 8.47
EC50 7 meas. best 8.91
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 493.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 250.44 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 251.96 | ng.hr.mL-1 | Mus musculus |
| AUC | 569.19 | ng.hr.mL-1 | Mus musculus |
| CL | 153.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 153.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12700.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 37.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3200.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 16.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 3400.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 716.0 | nM | Mus musculus |
| Cmax | 298.0 | nM | Mus musculus |
| F | 39.0 | % | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 45.0 | % | Mus musculus |
| Fu | 0.012 | - | Rattus norvegicus |
| Fu | 0.008 | - | Mus musculus |
| Fu | 0.009 | - | Mus musculus |
| MRT | 4.0 | hr | Rattus norvegicus |
| MRT | 1.7 | hr | Rattus norvegicus |
| MRT | 2.0 | hr | Rattus norvegicus |
| MRT | 7.0 | hr | Canis lupus familiaris |
| MRT | 1.5 | hr | Macaca mulatta |
| MRT | 2.7 | hr | Mus musculus |
| MRT | 11.0 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4507291 | Unchecked | 31 |
| 26407721 | 10.1124/jpet.115.227587 | Leucine-rich repeat serine/threonine-protein kinase 2 | 29 |
| 26407721 | 10.1124/jpet.115.227587 | ADMET | 23 |
| - | 10.6019/CHEMBL4507291 | Tyrosine-protein kinase ABL1 | 20 |
| 26407721 | 10.1124/jpet.115.227587 | Mus musculus | 20 |
| - | 10.6019/CHEMBL4507291 | Epidermal growth factor receptor | 18 |
| 36475697 | 10.1021/acs.jmedchem.2c01605 | ADMET | 15 |
| 28245354 | 10.1021/acs.jmedchem.7b00045 | Rattus norvegicus | 14 |
| - | 10.6019/CHEMBL4507291 | Receptor-type tyrosine-protein kinase FLT3 | 13 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507291 | Mast/stem cell growth factor receptor Kit | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4507291 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL5724696 | U2OS | 8 |
| - | 10.6019/CHEMBL4507291 | Leucine-rich repeat serine/threonine-protein kinase 2 | 8 |
| 34992038 | 10.1016/j.ejmech.2021.114080 | Leucine-rich repeat serine/threonine-protein kinase 2 | 8 |
| - | 10.6019/CHEMBL4507291 | Proto-oncogene tyrosine-protein kinase receptor Ret | 7 |
| - | 10.6019/CHEMBL4507291 | Sodium-dependent noradrenaline transporter | 7 |
Data from ChEMBL 36 via Core Engine