Compound Detail
CHEMBL3706575
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CCCCCCCc1ccc(C/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O)cc1.O=C(O)O
Basic Information
| ChEMBL ID | CHEMBL3706575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLUDZZNBMXECNE-CRRKOARFSA-N |
| Parent Compound | CHEMBL3707437 |
| Active Moiety | CHEMBL3707437 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
3.54
ALogP
6
HBA
5
HBD
149.9
PSA (Ų)
0.13
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 6.6 | 6.085 | 251.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 251.0 | nM | 6.6 | Compound was evaluated for its activity in vitro with use of isolated guinea pig... | 2878081 |
| Cavia porcellus | EC50 | = | 2680.0 | nM | 5.57 | Compound was evaluated for its activity in vitro with use of isolated guinea pig... | 2878081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2878081 | 10.1021/jm00162a010 | Cavia porcellus | 3 |
Data from ChEMBL 36 via Core Engine