Compound Detail
CHEMBL4166379
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Basic Information
| ChEMBL ID | CHEMBL4166379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBKZJLTUSAXOPY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300281 |
| Active Moiety | CHEMBL4300281 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
1.84
ALogP
6
HBA
4
HBD
130.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.45 | 7.45 | 35.6 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.13 | 7.13 | 74.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.9 | nM | 8.72 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 12 | Ki | = | 2.4 | nM | 8.62 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 29851481 |
| Carbonic anhydrase 1 | Ki | = | 35.6 | nM | 7.45 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 29851481 |
| Carbonic anhydrase 9 | Ki | = | 74.7 | nM | 7.13 | 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