Compound Detail
CHEMBL5594498
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Basic Information
| ChEMBL ID | CHEMBL5594498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAFLBPCOVBWMGO-DNTJNYDQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.3
MW (Da)
2.85
ALogP
7
HBA
1
HBD
117.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.12
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.97 | 7.97 | 10.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.36 | 7.36 | 44.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.59 | 6.59 | 255.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 7.5 | nM | 8.12 | Inhibition of recombinant human CA12 incubated for 15 mins by phenol red dye bas... | 38894925 |
| Carbonic anhydrase 9 | Ki | = | 10.7 | nM | 7.97 | Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye base... | 38894925 |
| Carbonic anhydrase 2 | Ki | = | 44.1 | nM | 7.36 | Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye base... | 38894925 |
| Carbonic anhydrase 1 | Ki | = | 255.0 | nM | 6.59 | Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye base... | 38894925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894925 | 10.1021/acsmedchemlett.4c00206 | Unchecked | 2 |
| 38894925 | 10.1021/acsmedchemlett.4c00206 | Carbonic anhydrase 1 | 1 |
| 38894925 | 10.1021/acsmedchemlett.4c00206 | Carbonic anhydrase 2 | 1 |
| 38894925 | 10.1021/acsmedchemlett.4c00206 | Carbonic anhydrase 9 | 1 |
| 38894925 | 10.1021/acsmedchemlett.4c00206 | Carbonic anhydrase 12 | 1 |
| 38894925 | 10.1021/acsmedchemlett.4c00206 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine