Compound Detail
CHEMBL2440430
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Basic Information
| ChEMBL ID | CHEMBL2440430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPHBFHLZRQMFLJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
359.2
MW (Da)
2.53
ALogP
4
HBA
5
HBD
136.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... | 24071448 |
| Carbonic anhydrase 14 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... | 24650641 |
| Carbonic anhydrase 9 | IC50 | = | 8210.0 | nM | 5.09 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 24650641 |
| Matrix metalloproteinase-14 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-... | 24071448 |
| Neutrophil collagenase | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... | 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