Compound Detail
CHEMBL5433029
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COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)cc1F
Basic Information
| ChEMBL ID | CHEMBL5433029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIFXSVGCYBHXHR-SQJMNOBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
2.73
ALogP
10
HBA
3
HBD
141.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD3 CHEMBL3108646 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3... | 37578463 |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 5.5 | nM | 8.26 | LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37578463 | 10.1021/acs.jmedchem.3c00948 | Histone-lysine N-methyltransferase NSD3 | 1 |
Data from ChEMBL 36 via Core Engine