Compound Detail
CHEMBL5094183
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C=CC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(N2CC(CN3CCC([C@@](CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)(OC)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5094183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFHVSSGMYSWPIR-SZDLQPMWSA-N |
7
Targets
7
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names
Molecular Properties
793.0
MW (Da)
4.07
ALogP
9
HBA
1
HBD
115.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Menin CHEMBL1615381 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.29 | 7.29 | 51.5 | 1 |
| SEM CHEMBL4296493 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| KOPN-8 CHEMBL4296456 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17644.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 43567.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.945 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5236.94 | nM | Mus musculus |
| F | 49.4 | % | Mus musculus |
| T1/2 | 1.483 | hr | - |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Menin | IC50 | = | 2.7 | nM | 8.57 | Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence po... | 34196551 |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Anti-proliferative activity against human OCI-AML-4 cells harboring MLL-ENL fusi... | 34196551 |
| MV4-11 | IC50 | = | 10.3 | nM | 7.99 | Anti-proliferative activity against human MV4-11 cells harboring MLL/AF4 fusion ... | 34196551 |
| MOLM-13 | IC50 | = | 51.5 | nM | 7.29 | Anti-proliferative activity against human MOLM-13 cells harboring MLL/AF9 fusion... | 34196551 |
| SEM | IC50 | = | 51.0 | nM | 7.29 | Anti-proliferative activity against human SEM cells harboring MLL/AF4 fusion pro... | 34196551 |
| KOPN-8 | IC50 | = | 110.0 | nM | 6.96 | Anti-proliferative activity against human KOPN-8 cells harboring MLL/ENL fusion ... | 34196551 |
| RS4-11 | IC50 | = | 1000.0 | nM | 6.0 | Anti-proliferative activity against human RS4-11 cells harboring MLL/AF4 fusion ... | 34196551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34196551 | 10.1021/acs.jmedchem.1c00789 | ADMET | 18 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | MV4-11 | 8 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | Menin | 5 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | Unchecked | 3 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | MOLM-13 | 1 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | SEM | 1 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | KOPN-8 | 1 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | RS4-11 | 1 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | HL-60 | 1 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | K562 | 1 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | MEG-01 | 1 |
| 34196551 | 10.1021/acs.jmedchem.1c00789 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine