Compound Detail
CHEMBL2040866
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COc1cc(Cc2c(OC)c(Br)c(OC)c(Cc3cc(OC)c(OC)c(Br)c3Br)c2OC)c(Br)c(Br)c1OC
Basic Information
| ChEMBL ID | CHEMBL2040866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSGKSCGDZLLLIZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
863.0
MW (Da)
8.74
ALogP
7
HBA
0
HBD
64.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 4.34 | 4.34 | 45360.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.24 | 4.24 | 57610.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.11 | 4.11 | 78490.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.03 | 4.03 | 93420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 6 | Ki | = | 45360.0 | nM | 4.34 | Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 4 | Ki | = | 57610.0 | nM | 4.24 | Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 2 | Ki | = | 78490.0 | nM | 4.11 | Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 1 | Ki | = | 93420.0 | nM | 4.03 | Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lin... | 22687439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 4 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 2 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 1 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 6 | 1 |
Data from ChEMBL 36 via Core Engine