Compound Detail
CHEMBL4104459
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
CN1CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2C12C(=O)c1ccccc1C2=O
Basic Information
| ChEMBL ID | CHEMBL4104459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKBXFMXMWOETML-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
1.46
ALogP
7
HBA
0
HBD
117.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.33 | 4.33 | 47200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubate... | 28552337 |
| Mycobacterium tuberculosis | IC50 | = | 47200.0 | nM | 4.33 | Antimicrobial activity against Mycobacterium tuberculosis H37Rv by Alamar blue a... | 28552337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28552337 | 10.1016/j.bmcl.2017.05.050 | Mycobacterium tuberculosis | 3 |
| 28552337 | 10.1016/j.bmcl.2017.05.050 | Acetylcholinesterase | 1 |
| 28552337 | 10.1016/j.bmcl.2017.05.050 | Vero | 1 |
Data from ChEMBL 36 via Core Engine