Compound Detail
CHEMBL2380742
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Basic Information
| ChEMBL ID | CHEMBL2380742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEEBCCODSASHMM-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3039712 |
| Active Moiety | CHEMBL3039712 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
206.4
MW (Da)
3.58
ALogP
2
HBA
1
HBD
9.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.14 | 7.14 | 72.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.47 | 6.47 | 337.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.46 | 6.46 | 351.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.09 | 6.09 | 810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 72.1 | nM | 7.14 | Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mi... | 23647428 |
| Carbonic anhydrase 2 | Ki | = | 337.0 | nM | 6.47 | Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins b... | 23647428 |
| Carbonic anhydrase 1 | Ki | = | 351.0 | nM | 6.46 | Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins b... | 23647428 |
| Carbonic anhydrase 12 | Ki | = | 810.0 | nM | 6.09 | Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 m... | 23647428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23647428 | 10.1021/jm400414j | Carbonic anhydrase 12 | 1 |
| 23647428 | 10.1021/jm400414j | Carbonic anhydrase 9 | 1 |
| 23647428 | 10.1021/jm400414j | Carbonic anhydrase 2 | 1 |
| 23647428 | 10.1021/jm400414j | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine