Compound Detail
CHEMBL76562
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Basic Information
| ChEMBL ID | CHEMBL76562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADBLJUDPXDJMMK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.51
ALogP
8
HBA
0
HBD
85.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.755 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of PMA-stimulated pro MMP9 production in human SRA 01/04 cells after ... | 22047798 |
| Unchecked | IC50 | = | 25800.0 | nM | 4.59 | Inhibition of TNFalpha-stimulated pro MMP9 production in human SRA 01/04 cells a... | 22047798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047798 | 10.1016/j.bmc.2011.10.001 | Unchecked | 2 |
| 9632366 | 10.1021/jm970842h | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 469554 | 10.1021/np50001a002 | KB | 1 |
| 469554 | 10.1021/np50001a002 | Unchecked | 1 |
| 469554 | 10.1021/np50001a002 | Lewis lung carcinoma cell line | 1 |
| 469554 | 10.1021/np50001a002 | CCRF S-180 | 1 |
| 22047798 | 10.1016/j.bmc.2011.10.001 | ADMET | 1 |
| 23199882 | 10.1016/j.bmcl.2012.10.133 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine