Compound Detail
CHEMBL5205181
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Cc1n[nH]c(C)c1CCCOc1cc(OCCCCCCNCCOCCOCCN=[N+]=[N-])cc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL5205181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKZBNEFITGEELT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
4.61
ALogP
8
HBA
3
HBD
163.7
PSA (Ų)
0.08
QED
1
Ro5 Violations
23
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | Kd | 7.13 | 7.13 | 74.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | Kd | = | 74.3 | nM | 7.13 | Binding affinity to human TTR incubated for 20 mins by fluorescence polarization... | 36327103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36327103 | 10.1021/acs.jmedchem.2c01423 | Transthyretin | 2 |
Data from ChEMBL 36 via Core Engine