Compound Detail
CHEMBL4753875
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Nc1nc(-c2ccc(NC(=O)CCNC(=O)c3cccc(S(N)(=O)=O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
Basic Information
| ChEMBL ID | CHEMBL4753875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQYCUVSPDUOPHX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
1.54
ALogP
10
HBA
4
HBD
196.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.04 | 8.04 | 9.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.47 | 6.47 | 341.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.38 | 6.38 | 418.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.16 | 5.16 | 6925.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.14 | 5.14 | 7277.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9.2 | nM | 8.04 | Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell m... | 32659606 |
| Carbonic anhydrase 2 | Ki | = | 341.0 | nM | 6.47 | Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
| Adenosine receptor A1 | Ki | = | 418.0 | nM | 6.38 | Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell me... | 32659606 |
| Carbonic anhydrase 12 | Ki | = | 830.0 | nM | 6.08 | Inhibition of human CA12 incubated for 15 mins by stopped- flow CO2 hydrase assa... | 32659606 |
| Carbonic anhydrase 9 | Ki | = | 6925.0 | nM | 5.16 | Inhibition of human CA9 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
| Carbonic anhydrase 1 | Ki | = | 7277.0 | nM | 5.14 | Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32659606 | 10.1016/j.ejmech.2020.112478 | Adenosine receptor A1 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Adenosine receptor A2a | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Adenosine receptor A3 | 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