Compound Detail
CHEMBL4447240
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Basic Information
| ChEMBL ID | CHEMBL4447240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIMVSIFRQCVXMU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
1.88
ALogP
9
HBA
4
HBD
164.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.06 | 7.06 | 86.3 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.73 | 6.73 | 184.8 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.03 | 6.03 | 940.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.28 | 5.28 | 5312.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 86.3 | nM | 7.06 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 30846402 |
| Carbonic anhydrase 9 | Ki | = | 184.8 | nM | 6.73 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 30846402 |
| Carbonic anhydrase 12 | Ki | = | 940.3 | nM | 6.03 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 30846402 |
| Carbonic anhydrase 1 | Ki | = | 5312.5 | nM | 5.28 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 30846402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30846402 | 10.1016/j.bmc.2019.03.001 | Unchecked | 2 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 12 | 1 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 9 | 1 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 2 | 1 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine