Compound Detail
CHEMBL2380747
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Basic Information
| ChEMBL ID | CHEMBL2380747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPBNELDTPDSAFX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3039759 |
| Active Moiety | CHEMBL3039759 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
265.4
MW (Da)
2.52
ALogP
4
HBA
2
HBD
47.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.21 | 6.21 | 622.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.15 | 6.15 | 705.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 5.6 | nM | 8.25 | Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins b... | 23647428 |
| Carbonic anhydrase 2 | Ki | = | 9.5 | nM | 8.02 | Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins b... | 23647428 |
| Carbonic anhydrase 9 | Ki | = | 622.0 | nM | 6.21 | Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mi... | 23647428 |
| Carbonic anhydrase 12 | Ki | = | 705.0 | nM | 6.15 | Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 m... | 23647428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23647428 | 10.1021/jm400414j | Oryctolagus cuniculus | 4 |
| 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