Compound Detail
CHEMBL5412125
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CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C(C)C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5412125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALXLBLUVJLPNRA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
5.02
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infect... | 36961373 |
| HCT-116 | IC50 | = | 53.0 | nM | 7.28 | Antiproliferative activity against human HCT-116 cells expressing MTAP-/- assess... | 36961373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36961373 | 10.1021/acs.jmedchem.2c02006 | S-adenosylmethionine synthase isoform type-2 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine