Compound Detail
CHEMBL1946178
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
COc1cc(CC2CCCCC2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC
Basic Information
| ChEMBL ID | CHEMBL1946178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRIPWOSGXFVJPA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
602.2
MW (Da)
6.00
ALogP
8
HBA
0
HBD
131.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.95 | 5.95 | 1120.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.61 | 5.61 | 2450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 840.0 | nM | 6.08 | Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 6 | Ki | = | 960.0 | nM | 6.02 | Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 4 | Ki | = | 1120.0 | nM | 5.95 | Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 1 | Ki | = | 2450.0 | nM | 5.61 | Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylac... | 22230050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 1 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 2 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 4 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 6 | 1 |
Data from ChEMBL 36 via Core Engine