Compound Detail
CHEMBL5399738
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CN1CCn2c(nc3ccc(-c4cc5cnc(C6CC6)nc5n(-c5ccc(OC(F)F)cc5)c4=O)cc32)C1
Basic Information
| ChEMBL ID | CHEMBL5399738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSPXNEJMDKEWGX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.72
ALogP
8
HBA
0
HBD
78.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11436.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3381.66 | nM | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infect... | 36961373 |
| HCT-116 | IC50 | = | 34.0 | nM | 7.47 | Antiproliferative activity against human HCT-116 cells expressing MTAP-/- assess... | 36961373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36961373 | 10.1021/acs.jmedchem.2c02006 | ADMET | 4 |
| 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