Compound Detail
CHEMBL4226019
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NCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4226019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEMWTBQIWRACSY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301830 |
| Active Moiety | CHEMBL4301830 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
4.08
ALogP
7
HBA
5
HBD
126.1
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.04 | 5.04 | 9150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 9150.0 | nM | 5.04 | Inhibition of guinea pig TGase 2 using F-Cad/DMC as substrate preincubated for 3... | 29664627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29664627 | 10.1021/acs.jmedchem.8b00286 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine