Compound Detail
CHEMBL4578509
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O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4578509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHTUDUJUVDDGLA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
575.9
MW (Da)
6.17
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Ki 1 meas. best 8.62
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Menin | Ki | = | 2.4 | nM | 8.62 | Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... | 31244110 |
| Menin | IC50 | = | 10.0 | nM | 8.0 | Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... | 31244110 |
| Menin | IC50 | = | 19.0 | nM | 7.72 | Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... | - |
| MV4-11 | IC50 | = | 1100.0 | nM | 5.96 | Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay | 31244110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31244110 | 10.1021/acs.jmedchem.9b00021 | Menin | 2 |
| 31244110 | 10.1021/acs.jmedchem.9b00021 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine