Compound Detail
CHEMBL178590
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL178590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXRDFDDOMVFUNV-UHFFFAOYSA-N |
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
2.21
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.78
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| Replication protein E1 CHEMBL4953 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Replication protein E1 CHEMBL4953 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Human papillomavirus CHEMBL612319 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-14 | IC50 | = | 165.0 | nM | 6.78 | Inhibition of MMP-14 (unknown origin) | 35969157 |
| Replication protein E1 | IC50 | = | 2000.0 | nM | 5.7 | Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 he... | 14695816 |
| Human papillomavirus | IC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against Human papillomavirus | 19112024 |
| Replication protein E1 | Ki | = | 2000.0 | nM | 5.7 | Binding affinity for human papillomavirus (HPV6) E1 helicase | 14695816 |
| 72 kDa type IV collagenase | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of MMP-2 (unknown origin) | 35969157 |
| Matrilysin | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of MMP-7 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695816 | 10.1021/jm034206x | Replication protein E1 | 2 |
| 36343410 | 10.1016/j.ejmech.2022.114883 | Free fatty acid receptor 1 | 2 |
| 14695816 | 10.1021/jm034206x | DNA helicase/primase complex protein | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human papillomavirus | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrilysin | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Collagenase 3 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine