Compound Detail
CHEMBL4068548
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Basic Information
| ChEMBL ID | CHEMBL4068548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRTWVDXLRBRAQC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
1.83
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.87 | 6.87 | 134.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell... | 28590753 |
| Adenosine receptor A1 | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... | 28590753 |
| Adenosine receptor A3 | Ki | = | 134.0 | nM | 6.87 | Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cel... | 28590753 |
| Carbonic anhydrase 2 | Ki | = | 93000.0 | nM | 4.03 | Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A3 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2a | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A1 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2b | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 1 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 2 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 9 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 12 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine