Compound Detail
CHEMBL229844
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Basic Information
| ChEMBL ID | CHEMBL229844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSRJZGPYPSPGLJ-IZZDOVSWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
239.3
MW (Da)
3.04
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Sphingolipid delta(4)-desaturase DES1 CHEMBL2021749 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.27 | 5.27 | 5403.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 5.28 | nM | 8.28 | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate inc... | 23375794 |
| Matrix metalloproteinase-9 | IC50 | = | 6.19 | nM | 8.21 | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate inc... | 23375794 |
| Sphingolipid delta(4)-desaturase DES1 | IC50 | = | 440.0 | nM | 6.36 | Des1 Activity Assays: Jurkat clone E6-1 cells were grown and then seeded at 106 ... | - |
| Interstitial collagenase | IC50 | = | 5403.64 | nM | 5.27 | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate inc... | 23375794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17428669 | 10.1016/j.bmc.2007.03.074 | Bacillus subtilis | 1 |
| 17428669 | 10.1016/j.bmc.2007.03.074 | Staphylococcus aureus | 1 |
| 17428669 | 10.1016/j.bmc.2007.03.074 | Escherichia coli | 1 |
| 17428669 | 10.1016/j.bmc.2007.03.074 | Aspergillus ficuum | 1 |
| 17428669 | 10.1016/j.bmc.2007.03.074 | Aspergillus parasiticus | 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 |
Data from ChEMBL 36 via Core Engine