Compound Detail
CHEMBL1829005
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Basic Information
| ChEMBL ID | CHEMBL1829005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCKSKIKAHHCZTC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
278.3
MW (Da)
4.81
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.23 | 4.23 | 58300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.18 | 4.18 | 65900.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 58300.0 | nM | 4.23 | Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay | 21853991 |
| NON-PROTEIN TARGET | IC50 | = | 65900.0 | nM | 4.18 | Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay | 21853991 |
| A549 | IC50 | = | 73000.0 | nM | 4.14 | Antiproliferative activity against human A549 cells after 24 hrs by MTT assay | 21853991 |
| HUVEC | IC50 | = | 76000.0 | nM | 4.12 | Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay | 21853991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21853991 | 10.1021/jm200830u | HUVEC | 1 |
| 21853991 | 10.1021/jm200830u | A549 | 1 |
| 21853991 | 10.1021/jm200830u | HepG2 | 1 |
| 21853991 | 10.1021/jm200830u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine