Compound Detail
CHEMBL5416039
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Cn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL5416039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDMGAADQKLIBRB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.4
MW (Da)
4.91
ALogP
8
HBA
1
HBD
86.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human MAT2A | 37591318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37591318 | 10.1016/j.bmcl.2023.129450 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 37591318 | 10.1016/j.bmcl.2023.129450 | S-adenosylmethionine synthase isoform type-1 | 2 |
Data from ChEMBL 36 via Core Engine