Compound Detail
CHEMBL3799591
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
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
Basic Information
| ChEMBL ID | CHEMBL3799591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCIPILGGOSCOMC-MHZLTWQESA-N |
4
Targets
6
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
3.40
ALogP
5
HBA
7
HBD
178.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | IC50 | 8.54 | 8.54 | 2.9 | 3 |
| Histone-lysine N-methyltransferase 2A CHEMBL1293299 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| MLL1-ASH2L/RbBP5/WDR5/DPY30 CHEMBL4106124 | IC50 | 6.24 | 6.24 | 578.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06667 | hr | Homo sapiens |
| T1/2 | 0.5667 | hr | Rattus norvegicus |
| T1/2 | 0.7333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WD repeat-containing protein 5 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of N-terminal His-tagged WDR5 (24 to 334 residues) (unknown origin) i... | 26958703 |
| Unchecked | IC50 | = | 2.9 | nM | 8.54 | Inhibition of 5-FAM tracer binding to WDR5 delta23 mutant (24 to 334 residues) (... | 28603984 |
| Histone-lysine N-methyltransferase 2A | IC50 | = | 2.9 | nM | 8.54 | Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 ... | 29254892 |
| WD repeat-containing protein 5 | IC50 | = | 2.9 | nM | 8.54 | Displacement of fluorescence-labelled Ac-ARA peptide from WDR5 (unknown origin) ... | 30626558 |
| WD repeat-containing protein 5 | IC50 | = | 2.9 | nM | 8.54 | Binding affinity to WDR5 (unknown origin) fluorescence polarization assay | 34283608 |
| MLL1-ASH2L/RbBP5/WDR5/DPY30 | IC50 | = | 578.0 | nM | 6.24 | Inhibition of human N-terminal GST-tagged MLL1 (3735 to 3973 residues) interacti... | 28603984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28603984 | 10.1021/acs.jmedchem.6b01796 | ADMET | 3 |
| 28603984 | 10.1021/acs.jmedchem.6b01796 | Unchecked | 2 |
| 29254892 | 10.1016/j.bmc.2017.11.045 | Histone-lysine N-methyltransferase 2A | 2 |
| 30626558 | 10.1016/j.bmcl.2018.12.035 | WD repeat-containing protein 5 | 2 |
| 26958703 | 10.1021/acs.jmedchem.5b01630 | WD repeat-containing protein 5 | 1 |
| 28603984 | 10.1021/acs.jmedchem.6b01796 | MLL1-ASH2L/RbBP5/WDR5/DPY30 | 1 |
| 34283608 | 10.1021/acs.jmedchem.1c00037 | WD repeat-containing protein 5 | 1 |
Data from ChEMBL 36 via Core Engine