Compound Detail
CHEMBL5715933
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Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5715933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRNPJMNSZVVBDZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4441671 |
| Active Moiety | CHEMBL4441671 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
5.10
ALogP
5
HBA
2
HBD
75.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 1 meas. best 9.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WD repeat-containing protein 5 CHEMBL1075317 | Ki | 9.97 | 9.97 | 0.1 | 1 |
| Histone-lysine N-methyltransferase 2A CHEMBL1293299 | IC50 | 7.7 | 7.7 | 19.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WD repeat-containing protein 5 | Ki | = | 0.106 | nM | 9.97 | Affinity Biochemical interaction: (TR-FRET) EUB0002166aAD WDR5 | - |
| Histone-lysine N-methyltransferase 2A | IC50 | = | 19.9 | nM | 7.7 | Selectivity interaction (Enzymatic assay) EUB0002166aAD MLL | - |
| Histone-lysine N-methyltransferase 2A | IC50 | = | 19.9 | nM | 7.7 | Selectivity interaction (Enzymatic assay) EUB0002166aAD MLL | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5715260 | Histone-lysine N-methyltransferase 2A | 2 |
| - | 10.6019/CHEMBL5723035 | WD repeat-containing protein 5 | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine