Compound Detail
CHEMBL1829027
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Basic Information
| ChEMBL ID | CHEMBL1829027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQEYXRLINAISHQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
4.34
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.49 | 4.49 | 32500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 20400.0 | nM | 4.69 | Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay | 21853991 |
| HepG2 | IC50 | = | 20900.0 | nM | 4.68 | Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay | 21853991 |
| A549 | IC50 | = | 28600.0 | nM | 4.54 | Antiproliferative activity against human A549 cells after 24 hrs by MTT assay | 21853991 |
| HUVEC | IC50 | = | 32500.0 | nM | 4.49 | Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay | 21853991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21853991 | 10.1021/jm200830u | Danio rerio | 4 |
| 21853991 | 10.1021/jm200830u | HUVEC | 4 |
| 21853991 | 10.1021/jm200830u | A549 | 1 |
| 21853991 | 10.1021/jm200830u | HepG2 | 1 |
| 21853991 | 10.1021/jm200830u | NON-PROTEIN TARGET | 1 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine