Compound Detail
CHEMBL4553410
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(=O)n2c(C(=O)N/N=C/c3ccncc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4553410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZUANRKCVPJDIX-SSDVNMTOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
-0.01
ALogP
10
HBA
2
HBD
166.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.61 | 7.61 | 24.6 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.34 | 7.34 | 45.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.34 | 6.34 | 456.2 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.61 | 5.61 | 2481.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 24.6 | nM | 7.61 | Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by st... | 31718943 |
| Carbonic anhydrase 12 | Ki | = | 45.3 | nM | 7.34 | Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by s... | 31718943 |
| Carbonic anhydrase 2 | Ki | = | 456.2 | nM | 6.34 | Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by st... | 31718943 |
| Carbonic anhydrase 1 | Ki | = | 2481.0 | nM | 5.61 | Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by st... | 31718943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31718943 | 10.1016/j.ejmech.2019.111843 | Unchecked | 4 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 1 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 2 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 9 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine