Compound Detail
CHEMBL3040927
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
Basic Information
| ChEMBL ID | CHEMBL3040927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXBVBTIUJYWPTC-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.05
ALogP
5
HBA
2
HBD
102.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.34
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.34 | 8.34 | 4.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.53 | 7.53 | 29.8 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.01 | 6.01 | 965.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 4.54 | nM | 8.34 | Inhibition of human membrane associated form of carbonic anhydrase-12 assessed a... | 25912674 |
| Carbonic anhydrase 9 | Ki | = | 29.75 | nM | 7.53 | Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as... | 25912674 |
| Carbonic anhydrase 2 | Ki | = | 370.02 | nM | 6.43 | Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydra... | 25912674 |
| A549 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25912674 |
| MCF7 | IC50 | = | 720.0 | nM | 6.14 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay | 25912674 |
| Carbonic anhydrase 1 | Ki | = | 965.03 | nM | 6.01 | Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydra... | 25912674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25912674 | 10.1016/j.ejmech.2015.04.033 | A549 | 5 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | MCF7 | 5 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 1 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 2 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 9 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine