Compound Detail
CHEMBL2440438
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 | CHEMBL2440438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQVNOYYFZWUDCV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
283.1
MW (Da)
0.44
ALogP
4
HBA
6
HBD
147.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 5.34 | 5.34 | 4570.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.09 | 5.09 | 8199.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 24650641 |
| Carbonic anhydrase 1 | IC50 | = | 4570.0 | nM | 5.34 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 24650641 |
| 72 kDa type IV collagenase | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... | 24071448 |
| Carbonic anhydrase 2 | IC50 | = | 8199.0 | nM | 5.09 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 24650641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24071448 | 10.1016/j.bmc.2013.08.054 | HepG2 | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | NON-PROTEIN TARGET | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Hydroxyapatite | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Matrix metalloproteinase-14 | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Matrix metalloproteinase-9 | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Neutrophil collagenase | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | 72 kDa type IV collagenase | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 1 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 2 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 9 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 12 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine