Compound Detail
CHEMBL5579746
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CNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1cc(NCc2nc[nH]c2C)cc(-c2ccccc2SC)c1
Basic Information
| ChEMBL ID | CHEMBL5579746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCJKXVRQFHYNKG-RUZDIDTESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.1
MW (Da)
5.46
ALogP
5
HBA
4
HBD
98.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase 2A/WDR5 CHEMBL3883320 | IC50 | 7.95 | 7.95 | 11.3 | 1 |
| K562 CHEMBL385 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase 2A/WDR5 | IC50 | = | 11.3 | nM | 7.95 | Inhibition of MLL1/WDR5 (unknown origin) protein-protein interaction incubated f... | 38166388 |
| K562 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human K562 cells assessed as cell growth inhi... | 38166388 |
| MV4-11 | IC50 | = | 1900.0 | nM | 5.72 | Antiproliferative activity against human MV4-11 cells harboring MLL-r assessed a... | 38166388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38166388 | 10.1021/acs.jmedchem.3c01463 | Histone-lysine N-methyltransferase 2A/WDR5 | 1 |
| 38166388 | 10.1021/acs.jmedchem.3c01463 | MV4-11 | 1 |
| 38166388 | 10.1021/acs.jmedchem.3c01463 | K562 | 1 |
Data from ChEMBL 36 via Core Engine