Compound Detail
CHEMBL4541898
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Basic Information
| ChEMBL ID | CHEMBL4541898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFBAMRWEUKVTJU-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.6
MW (Da)
4.30
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.38
IC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine palmitoyltransferase 1 CHEMBL1250343 | IC50 | 7.19 | 7.19 | 63.9 | 1 |
| Serine palmitoyltransferase 1 CHEMBL1250343 | EC50 | 5.38 | 5.38 | 4220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 190.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 155.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1836.96 | nM | Rattus norvegicus |
| Cmax | 39.61 | nM | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| Fu | 0.02 | - | Rattus norvegicus |
| T1/2 | 5.17 | hr | Rattus norvegicus |
| T1/2 | 7.65 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine palmitoyltransferase 1 | IC50 | = | 63.9 | nM | 7.19 | Inhibition of human SPT1 expressed in microsomes of HEK293 cells incubated for 1... | 27213958 |
| Serine palmitoyltransferase 1 | EC50 | = | 4220.0 | nM | 5.38 | Inhibition of SPT1 in human MCF7 cells assessed as suppression of 14C-serine inc... | 27213958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27213958 | 10.1021/acs.jmedchem.5b01851 | ADMET | 28 |
| 27213958 | 10.1021/acs.jmedchem.5b01851 | Mus musculus | 7 |
| 27213958 | 10.1021/acs.jmedchem.5b01851 | Serine palmitoyltransferase 1 | 3 |
| 27213958 | 10.1021/acs.jmedchem.5b01851 | Rattus norvegicus | 3 |
| 27213958 | 10.1021/acs.jmedchem.5b01851 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine