Compound Detail
CHEMBL3957384
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CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCCC1
Basic Information
| ChEMBL ID | CHEMBL3957384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTJOIPPVAWDZSV-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
702.7
MW (Da)
4.71
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 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Histone-lysine N-methyltransferase 2A CHEMBL1293299 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase 2A | IC50 | = | 4.5 | nM | 8.35 | Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 ... | 29254892 |
| WD repeat-containing protein 5 | IC50 | = | 4.5 | nM | 8.35 | Displacement of fluorescence-labelled Ac-ARA peptide from WDR5 (unknown origin) ... | 30626558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 34283608 | 10.1021/acs.jmedchem.1c00037 | WD repeat-containing protein 5 | 1 |
Data from ChEMBL 36 via Core Engine