Compound Detail
CHEMBL4588661
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COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4588661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKONCIPMLLIAIL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.68
ALogP
6
HBA
1
HBD
72.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Histone-lysine N-methyltransferase 2A/WDR5 CHEMBL3883320 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 642.0 | ng.hr.mL-1 | Mus musculus |
| CL | - | - | Mus musculus |
| CL | 78.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human N-terminal His-tagged MLL1 complex (MLL1/Ash2L/RbBP5/WDR5/DP... | 31858797 |
| Histone-lysine N-methyltransferase 2A/WDR5 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of MLL1/WDR5 (unknown origin) protein-protein interaction incubated f... | 38166388 |
| MV4-11 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human MV4-11 cells harboring MLL-r assessed a... | 38166388 |
| K562 | IC50 | = | 3600.0 | nM | 5.44 | Antiproliferative activity against human K562 cells assessed as cell growth inhi... | 38166388 |
Literature References
Data from ChEMBL 36 via Core Engine