Compound Detail
CHEMBL77569
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 | CHEMBL77569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URXMQPMLTVUBON-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
247.0
MW (Da)
1.23
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.12
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Glutamate receptor ionotropic, NMDA 1 CHEMBL330 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Glutamate receptor ionotropic, AMPA CHEMBL2093871 | Ki | 4.9 | 4.9 | 12500.0 | 1 |
| Glutamate receptor ionotropic, kainate CHEMBL2094119 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 7.5 | nM | 8.12 | Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p... | 28658574 |
| Carbonic anhydrase 9 | Ki | = | 8.2 | nM | 8.09 | Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr... | 28658574 |
| Glutamate receptor ionotropic, NMDA 1 | Ki | = | 300.0 | nM | 6.52 | Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate ... | 15081038 |
| NON-PROTEIN TARGET | IC50 | = | 430.0 | nM | 6.37 | Ability of compound to inhibit the binding of the channel blocking agent [3H](+)... | 15081038 |
| Glutamate receptor ionotropic, AMPA | Ki | = | 12500.0 | nM | 4.9 | Ability of compound to displace [3H]AMPA from Ionotropic glutamate receptor AMPA... | 15081038 |
| Glutamate receptor ionotropic, kainate | IC50 | = | 68000.0 | nM | 4.17 | Ability of compound to displace [3H]- kainate from ionotropic glutamate receptor... | 15081038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28658574 | 10.1021/acs.jmedchem.7b00766 | HT-29 | 12 |
| 15081038 | 10.1016/j.bmcl.2004.01.109 | Glutamate receptor ionotropic, NMDA 1 | 1 |
| 15081038 | 10.1016/j.bmcl.2004.01.109 | Glutamate receptor ionotropic, AMPA | 1 |
| 15081038 | 10.1016/j.bmcl.2004.01.109 | Glutamate receptor ionotropic, kainate | 1 |
| 15081038 | 10.1016/j.bmcl.2004.01.109 | NON-PROTEIN TARGET | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 9 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 12 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 1 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine