Compound Detail
CHEMBL4089446
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
NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4089446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUJGFSHEMLJHFI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
3.14
ALogP
5
HBA
3
HBD
107.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.04 | 8.04 | 9.1 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.69 | 6.69 | 203.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 9.1 | nM | 8.04 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 7 | Ki | = | 203.0 | nM | 6.69 | Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 1 | Ki | = | 5900.0 | nM | 5.23 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 28253618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 1 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 2 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 7 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine