Compound Detail
CHEMBL4099996
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4099996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGHISPUDGIWDLN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
2.21
ALogP
5
HBA
1
HBD
99.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.13 | 7.13 | 74.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.72 | 6.72 | 190.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.3 | 5.3 | 4975.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.19 | 5.19 | 6512.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 74.1 | nM | 7.13 | Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase a... | 28789908 |
| Carbonic anhydrase 9 | Ki | = | 190.5 | nM | 6.72 | Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
| Carbonic anhydrase 1 | Ki | = | 4975.9 | nM | 5.3 | Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
| Carbonic anhydrase 2 | Ki | = | 6512.4 | nM | 5.19 | Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 1 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 2 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 9 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine