Compound Detail
CHEMBL1621411
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Basic Information
| ChEMBL ID | CHEMBL1621411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFLRGXNDNKRSKU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
256.4
MW (Da)
1.23
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | IC50 | 5.48 | 5.48 | 3302.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.18 | 5.18 | 6672.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
| Carbonic anhydrase 12 | IC50 | = | 3302.0 | nM | 5.48 | Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
| Carbonic anhydrase 2 | IC50 | = | 6672.0 | nM | 5.18 | Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 1 | 2 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 12 | 1 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 9 | 1 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine