Compound Detail
CHEMBL5401515
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CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5401515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXDNTRWWCHGCDN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
4.24
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine synthase isoform type-2 CHEMBL3313835 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.28 | 7.28 | 52.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 990.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11467.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4441.49 | nM | Mus musculus |
| F | 116.0 | % | Mus musculus |
| T1/2 | 2.4 | hr | Mus musculus |
| T1/2 | 3.3 | hr | Mus musculus |
| Tmax | 0.83 | 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 | = | 18.0 | nM | 7.75 | Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infect... | 36961373 |
| HCT-116 | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against human HCT-116 cells expressing MTAP-/- assess... | 36961373 |
| HCT-116 | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against MTAP knocked out human HCT-116 cells incubate... | 38166392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36961373 | 10.1021/acs.jmedchem.2c02006 | ADMET | 9 |
| 38166392 | 10.1021/acs.jmedchem.3c01770 | HCT-116 | 2 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | S-adenosylmethionine synthase isoform type-2 | 1 |
| 36961373 | 10.1021/acs.jmedchem.2c02006 | HCT-116 | 1 |
| 38166392 | 10.1021/acs.jmedchem.3c01770 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine