Compound Detail
CHEMBL5437594
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CC[C@H](C)C(=O)[C@@]1(N)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5437594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLJXHYDKIFHSPG-RKOGDMNLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.71
ALogP
9
HBA
2
HBD
128.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 8.26 | 7.71 | 5.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 ... | - |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of NSD2 in human KMS-11-Par cells assessed as reduction in H3K36me2 l... | 36863225 |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of NSD2 in human CGTH-W-1 cells assessed as reduction in H3K36me2 lev... | 36863225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36863225 | 10.1016/j.ejmech.2023.115232 | Histone-lysine N-methyltransferase NSD2 | 2 |
Data from ChEMBL 36 via Core Engine