Compound Detail
CHEMBL61985
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL61985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBRLADMQSZWKGO-XUEUYAKLSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.4
MW (Da)
6.20
ALogP
3
HBA
3
HBD
103.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 9.28 | 9.28 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 900.0 | ng.hr.mL-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 0.52 | nM | 9.28 | Inhibitory activity against squalene synthase (SQS) obtained from HepG2 cells | - |
| Squalene synthase | IC50 | = | 0.52 | nM | 9.28 | Inhibitory activity against HepG2 Squalene Synthase (SQS) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00033-9 | Squalene synthase | 1 |
| - | 10.1016/0960-894X(96)00033-9 | Canis familiaris | 1 |
| - | 10.1016/0960-894X(95)00339-U | Squalene synthase | 1 |
| - | 10.1016/0960-894X(95)00339-U | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine