Compound Detail
CHEMBL4170860
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Basic Information
| ChEMBL ID | CHEMBL4170860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYJMGAFUVYABJX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301653 |
| Active Moiety | CHEMBL4301653 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
1.04
ALogP
6
HBA
4
HBD
130.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.74 | 7.74 | 18.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.21 | 7.21 | 61.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 3.0 | nM | 8.52 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 1 | Ki | = | 8.9 | nM | 8.05 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 12 | Ki | = | 18.1 | nM | 7.74 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 29851481 |
| Carbonic anhydrase 9 | Ki | = | 61.8 | nM | 7.21 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 29851481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 2 | 1 |
| 29851481 | 10.1021/acs.jmedchem.8b00625 | Carbonic anhydrase 1 | 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