Compound Detail
CHEMBL3322529
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Basic Information
| ChEMBL ID | CHEMBL3322529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DARRDNGQIKRSKX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
325.8
MW (Da)
3.83
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.63 | 5.565 | 2364.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.32 | 5.32 | 4758.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.91 | 4.91 | 12279.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.81 | 4.81 | 15530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2364.0 | nM | 5.63 | Cytotoxicity against human HuCCa1 cells after 48 hrs by MTT assay | 25019480 |
| NON-PROTEIN TARGET | IC50 | = | 3193.0 | nM | 5.5 | Cytotoxicity against human MOLT3 cells after 48 hrs by MTT assay | 25019480 |
| HepG2 | IC50 | = | 4758.0 | nM | 5.32 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25019480 |
| A549 | IC50 | = | 12279.0 | nM | 4.91 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25019480 |
| MRC5 | IC50 | = | 15530.0 | nM | 4.81 | Cytotoxicity against human MRC5 cells after 48 hrs by MTT assay | 25019480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25019480 | 10.1016/j.ejmech.2014.07.024 | NON-PROTEIN TARGET | 2 |
| 25019480 | 10.1016/j.ejmech.2014.07.024 | HepG2 | 2 |
| 25019480 | 10.1016/j.ejmech.2014.07.024 | A549 | 2 |
| 25019480 | 10.1016/j.ejmech.2014.07.024 | MRC5 | 1 |
| 25019480 | 10.1016/j.ejmech.2014.07.024 | Unchecked | 1 |
| 25019480 | 10.1016/j.ejmech.2014.07.024 | MOLT-3 | 1 |
Data from ChEMBL 36 via Core Engine