Compound Detail
CHEMBL5178902
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Basic Information
| ChEMBL ID | CHEMBL5178902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXCYDSDPIJJBSI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
484.9
MW (Da)
4.96
ALogP
7
HBA
1
HBD
77.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 7.675 | 14.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 212000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 34854.7 | nM | Mus musculus |
| Fu | 0.0028 | - | Mus musculus |
| MRT | 8.1 | 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 MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS ana... | 35293760 |
| S-adenosylmethionine synthase isoform type-2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infect... | 36961373 |
| HCT-116 | IC50 | = | 145.0 | nM | 6.84 | Antiproliferative activity against human HCT-116 cells expressing MTAP-/- assess... | 36961373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35293760 | 10.1021/acs.jmedchem.1c01595 | ADMET | 10 |
| 35293760 | 10.1021/acs.jmedchem.1c01595 | Unchecked | 7 |
| 35293760 | 10.1021/acs.jmedchem.1c01595 | S-adenosylmethionine synthase isoform type-2 | 2 |
| 35293760 | 10.1021/acs.jmedchem.1c01595 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 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