Compound Detail
CHEMBL5192780
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
CN(C)CCOc1ccc2ncnc(NC3CCN(CC4CN(c5ccc(S(=O)(=O)C6CC6)cc5)C4)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5192780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWXGAMJNJKYTPA-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
29
PK Parameters
12
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
2.91
ALogP
10
HBA
1
HBD
103.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL CHEMBL2093861 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.52 | 6.5 | 300.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1700.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 863.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2495.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1476.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7200.0 | mL.min-1.g-1 | Mus musculus |
| CL | 9700.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 13900.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 22000.0 | mL.min-1.g-1 | Macaca fascicularis |
| CL | 8400.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 28.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 17.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 31.7 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 34.27 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 178.84 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2098.14 | nM | Rattus norvegicus |
| Cmax | 100.22 | nM | Rattus norvegicus |
| F | 16.9 | % | Rattus norvegicus |
| MRT | 7.1 | hr | Rattus norvegicus |
| MRT | 12.0 | hr | Rattus norvegicus |
| T1/2 | 3.383 | hr | Mus musculus |
| T1/2 | 2.75 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Canis lupus familiaris |
| T1/2 | 1.083 | hr | Macaca fascicularis |
| T1/2 | 3.2 | hr | Homo sapiens |
| T1/2 | 17.5 | hr | Rattus norvegicus |
| T1/2 | 15.5 | hr | Rattus norvegicus |
| Tmax | 7.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Menin/Histone-lysine N-methyltransferase MLL | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Menin/fluorescein labeled MLL(4 to 43 residues) (unknown origin) p... | 36173787 |
| MV4-11 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 assessed... | 36173787 |
| MV4-11 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 36173787 |
| MV4-11 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human MV4-11 cells incubated for 7 days by Pr... | 38367493 |
| MV4-11 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 36173787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36173787 | 10.1021/acs.jmedchem.2c01313 | ADMET | 36 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | MV4-11 | 11 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | Unchecked | 10 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | Menin/Histone-lysine N-methyltransferase MLL | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | HL-60 | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | No relevant target | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | SU-DHL-6 | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | Raji | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | Ramos | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | Pfeiffer | 1 |
| 36173787 | 10.1021/acs.jmedchem.2c01313 | Casein kinase I | 1 |
| 38367493 | 10.1016/j.ejmech.2024.116226 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine