Compound Detail
CHEMBL5418169
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@](O)(C(=O)N1CCC(O)(CCNC2=C(Cl)C(=O)c3cccnc3C2=O)CC1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5418169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEFIEAQCGYECIG-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.9
MW (Da)
1.56
ALogP
7
HBA
3
HBD
119.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| KMS-11 CHEMBL4296454 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substra... | 36642961 |
| KMS-11 | IC50 | = | 8100.0 | nM | 5.09 | Antiproliferative activity against human KMS-11 cells assessed as inhibition of ... | 36642961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36642961 | 10.1021/acs.jmedchem.2c01920 | Histone-lysine N-methyltransferase NSD2 | 1 |
| 36642961 | 10.1021/acs.jmedchem.2c01920 | KMS-11 | 1 |
| 36642961 | 10.1021/acs.jmedchem.2c01920 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine