Compound Detail
CHEMBL4170536
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
Basic Information
| ChEMBL ID | CHEMBL4170536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCDUROBVEVUVAE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300084 |
| Active Moiety | CHEMBL4300084 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
1.12
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.36 | 7.36 | 44.1 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.14 | 7.14 | 72.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.07 | 7.07 | 85.4 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.03 | 7.03 | 93.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 4.1 | 4.1 | 79432.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 44.1 | nM | 7.36 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 12 | Ki | = | 72.4 | nM | 7.14 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 29851481 |
| Carbonic anhydrase 1 | Ki | = | 85.4 | nM | 7.07 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 9 | Ki | = | 93.1 | nM | 7.03 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 29851481 |
| Beta-1 adrenergic receptor | Ki | = | 79432.82 | nM | 4.1 | Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell mem... | 29851481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 1 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 2 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 9 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 12 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Beta-1 adrenergic receptor | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine