Compound Detail
CHEMBL2440578
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Basic Information
| ChEMBL ID | CHEMBL2440578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTWBLJFKBSZUAN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
312.1
MW (Da)
0.65
ALogP
5
HBA
5
HBD
170.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | IC50 | 6.38 | 6.38 | 419.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 5.1 | 5.1 | 7977.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | IC50 | = | 419.0 | nM | 6.38 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 24650641 |
| Carbonic anhydrase 1 | IC50 | = | 7977.0 | nM | 5.1 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 24650641 |
| Neutrophil collagenase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... | 24071448 |
| Matrix metalloproteinase-9 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... | 24071448 |
| 72 kDa type IV collagenase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... | 24071448 |
| Matrix metalloproteinase-14 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-... | 24071448 |
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