Compound Detail
CHEMBL5559507
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Basic Information
| ChEMBL ID | CHEMBL5559507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCVYFXYBQCKHCH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.94
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Kd 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 8.4 | 8.3 | 4.0 | 2 |
| Histone-lysine N-methyltransferase NSD3 CHEMBL3108646 | Kd | 4.6 | 4.6 | 25118.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.015 | uM.hr | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 6.0 | nM | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 0.61 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 | Kd | = | 2.512 | nM | 8.6 | Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 re... | 38748070 |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 3.981 | nM | 8.4 | Inhibition of C-terminal nanoluc-tagged NSD2 PWWP1 domain (208 to 396 residues) ... | 38748070 |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 6.31 | nM | 8.2 | Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues... | 38748070 |
| Histone-lysine N-methyltransferase NSD3 | Kd | = | 25118.86 | nM | 4.6 | Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in E... | 38748070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38748070 | 10.1021/acs.jmedchem.4c00215 | ADMET | 8 |
| 38748070 | 10.1021/acs.jmedchem.4c00215 | Histone-lysine N-methyltransferase NSD2 | 4 |
| 38748070 | 10.1021/acs.jmedchem.4c00215 | No relevant target | 2 |
| 38748070 | 10.1021/acs.jmedchem.4c00215 | Histone-lysine N-methyltransferase NSD3 | 1 |
Data from ChEMBL 36 via Core Engine