Compound Detail
CHEMBL5557662
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COC(=O)C1CCN(Cc2cc(C)c(-c3ncn(C)c3-c3ccc4c(c3)OCC(=O)N4)c(C)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5557662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAXXUAPKMOVWIN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.09
ALogP
7
HBA
1
HBD
85.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | Kd | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues... | 38748070 |
| Histone-lysine N-methyltransferase NSD2 | Kd | = | 158.49 | nM | 6.8 | Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 re... | 38748070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38748070 | 10.1021/acs.jmedchem.4c00215 | Histone-lysine N-methyltransferase NSD2 | 2 |
| 38748070 | 10.1021/acs.jmedchem.4c00215 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine