Compound Detail
CHEMBL1830141
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Basic Information
| ChEMBL ID | CHEMBL1830141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZXYYBWPDVJZIX-BQYQJAHWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
273.7
MW (Da)
3.70
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.88 | 5.88 | 1330.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.71 | 5.71 | 1948.3 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.71 | 5.71 | 1937.2 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.47 | 5.47 | 3352.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 1330.0 | nM | 5.88 | Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-h... | 21899930 |
| Matrix metalloproteinase-9 | IC50 | = | 1948.29 | nM | 5.71 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| 72 kDa type IV collagenase | IC50 | = | 1937.23 | nM | 5.71 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Interstitial collagenase | IC50 | = | 3352.83 | nM | 5.47 | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate inc... | 23375794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21899930 | 10.1016/j.ejmech.2011.08.036 | Amine oxidase [flavin-containing] A | 1 |
| 21899930 | 10.1016/j.ejmech.2011.08.036 | Amine oxidase [flavin-containing] B | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Unchecked | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | MMP-1/MMP-2 | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Matrix metalloproteinase-9 | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | 72 kDa type IV collagenase | 1 |
| 23375794 | 10.1016/j.bmcl.2013.01.027 | Interstitial collagenase | 1 |
| 24918261 | 10.1021/jm500547c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine