Compound Detail
CHEMBL4877944
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Basic Information
| ChEMBL ID | CHEMBL4877944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVJFWODHRHKNAZ-IGAJHJTCSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
2.41
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.41
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.41 | 7.41 | 38.7 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.24 | 7.24 | 57.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.03 | 7.03 | 93.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.86 | 5.86 | 1396.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 38.7 | nM | 7.41 | Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide an... | 34482273 |
| Carbonic anhydrase 12 | Ki | = | 57.5 | nM | 7.24 | Inhibition of human CA12 measured after 15 mins by stopped flow carbon dioxide a... | 34482273 |
| Carbonic anhydrase 2 | Ki | = | 93.4 | nM | 7.03 | Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide an... | 34482273 |
| Carbonic anhydrase 1 | Ki | = | 1396.0 | nM | 5.86 | Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide an... | 34482273 |
| MCF7 | IC50 | = | 2170.0 | nM | 5.66 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 34482273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34482273 | 10.1016/j.ejmech.2021.113800 | MCF7 | 7 |
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 1 | 1 |
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 2 | 1 |
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 9 | 1 |
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine