Compound Detail
CHEMBL222077
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COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL222077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDTQINPZBUBYRX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
8
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 4 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.44 | 9.26 | 0.4 | 2 |
| Cartilage CHEMBL613438 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Collagenase 3 CHEMBL4944 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3840.0 | - | Rattus norvegicus |
| CL | 0.63 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 367674366.78 | nM | Rattus norvegicus |
| T1/2 | 6.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.36 | nM | 9.44 | Inhibition of MMP13 | 18790648 |
| Collagenase 3 | IC50 | = | 0.84 | nM | 9.08 | Inhibition of MMP13 | 16942871 |
| Cartilage | IC50 | = | 40.0 | nM | 7.4 | Inhibition of bovine nasal cartilage degradation | 16942871 |
| Collagenase 3 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of MMP13 in rat plasma | 16942871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Unchecked | 7 |
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Unchecked | 6 |
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Rattus norvegicus | 6 |
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Collagenase 3 | 3 |
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Cartilage | 1 |
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Matrix metalloproteinase (1 and 13) | 1 |
| 16942871 | 10.1016/j.bmcl.2006.08.066 | Plasma | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine