Compound Detail
CHEMBL5199592
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CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](CC(C)C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5199592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCHRAPWYUDIDKR-UNHORJANSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
856.1
MW (Da)
4.62
ALogP
8
HBA
7
HBD
220.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Ki 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein AF-9 CHEMBL4295761 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Protein ENL CHEMBL4295801 | Ki | 6.69 | 6.69 | 204.0 | 1 |
| KOPN-8 CHEMBL4296456 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein AF-9 | Ki | = | 19.0 | nM | 7.72 | Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incub... | 35612819 |
| Protein ENL | Ki | = | 204.0 | nM | 6.69 | Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incub... | 35612819 |
| KOPN-8 | IC50 | = | 430.0 | nM | 6.37 | Anticancer activity against human KOPN-8 cells harbouring MLL-ENL assessed as in... | 35612819 |
| MOLM-13 | IC50 | = | 490.0 | nM | 6.31 | Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... | 35612819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35612819 | 10.1021/acs.jmedchem.2c00083 | MOLM-13 | 2 |
| 35612819 | 10.1021/acs.jmedchem.2c00083 | KOPN-8 | 2 |
| 35612819 | 10.1021/acs.jmedchem.2c00083 | Protein AF-9 | 1 |
| 35612819 | 10.1021/acs.jmedchem.2c00083 | Protein ENL | 1 |
| 35612819 | 10.1021/acs.jmedchem.2c00083 | RS4-11 | 1 |
| 35612819 | 10.1021/acs.jmedchem.2c00083 | MV4-11 | 1 |
| 35612819 | 10.1021/acs.jmedchem.2c00083 | K562 | 1 |
Data from ChEMBL 36 via Core Engine