Compound Detail
CHEMBL4208066
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O=C(c1ccc(O)cc1)c1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4208066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMBNJYWQCVMNRJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
6.74
ALogP
5
HBA
4
HBD
98.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.27 | 4.27 | 54180.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.18 | 4.18 | 66120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 54180.0 | nM | 4.27 | Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro... | 29921475 |
| Stromelysin-1 | IC50 | = | 66120.0 | nM | 4.18 | Inhibition of recombinant human MMP3 preincubated for 30 mins followed by McaPro... | 29921475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29921475 | 10.1016/j.bmcl.2018.06.024 | MGC-803 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | HepG2 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | A549 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | T-24 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | 72 kDa type IV collagenase | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | Stromelysin-1 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine