Compound Detail
CHEMBL4761976
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Nc1nc(-c2ccc(NC(=O)CCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
Basic Information
| ChEMBL ID | CHEMBL4761976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHXDIWZSFIJLNH-UHFFFAOYSA-N |
6
Targets
7
Activities
2
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 8.3
IC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.29 | 7.29 | 51.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.97 | 6.97 | 108.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.03 | 6.03 | 926.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.97 | 5.97 | 1074.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 5.0 | nM | 8.3 | Inhibition of human CA9 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
| Carbonic anhydrase 2 | Ki | = | 8.6 | nM | 8.07 | Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
| Carbonic anhydrase 12 | Ki | = | 27.0 | nM | 7.57 | Inhibition of human CA12 incubated for 15 mins by stopped- flow CO2 hydrase assa... | 32659606 |
| Carbonic anhydrase 1 | Ki | = | 51.5 | nM | 7.29 | Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
| Adenosine receptor A2a | Ki | = | 108.0 | nM | 6.97 | Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell m... | 32659606 |
| Adenosine receptor A2a | IC50 | = | 926.0 | nM | 6.03 | Antagonist activity at human A2A receptor expressed in CHO cell membrane assesse... | 32659606 |
| Adenosine receptor A1 | Ki | = | 1074.0 | nM | 5.97 | Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell me... | 32659606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32659606 | 10.1016/j.ejmech.2020.112478 | Adenosine receptor A2a | 2 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Adenosine receptor A1 | 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