Compound Detail
CHEMBL4453355
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
COc1cc(CN2CCc3c(cc(Cn4ccn(C5CC5)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4453355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJMSIHKKVXBQDK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
5.48
ALogP
6
HBA
1
HBD
72.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Kd 1 meas. best 10.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | Kd | 10.37 | 10.37 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WD repeat-containing protein 5 | Kd | = | 0.043 | nM | 10.37 | Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 resi... | 31858797 |
| Unchecked | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human N-terminal His-tagged MLL1 complex (MLL1/Ash2L/RbBP5/WDR5/DP... | 31858797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31858797 | 10.1021/acs.jmedchem.9b01608 | Unchecked | 2 |
| 31858797 | 10.1021/acs.jmedchem.9b01608 | MV4-11 | 1 |
| 31858797 | 10.1021/acs.jmedchem.9b01608 | MOLM-13 | 1 |
| 31858797 | 10.1021/acs.jmedchem.9b01608 | K562 | 1 |
| 31858797 | 10.1021/acs.jmedchem.9b01608 | WD repeat-containing protein 5 | 1 |
Data from ChEMBL 36 via Core Engine