Compound Detail
CHEMBL374770
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COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(C#N)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL374770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFTXMXVXCKLYHG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
4.19
ALogP
9
HBA
2
HBD
152.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.63 | nM | 9.2 | Inhibition of MMP13 | 16942871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Unchecked | 3 |
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine