Compound Detail
CHEMBL4747612
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Basic Information
| ChEMBL ID | CHEMBL4747612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTQSZGQAUHCTOR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
4.63
ALogP
4
HBA
0
HBD
32.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.29 | 4.29 | 51500.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.12 | 4.12 | 76100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 9700.0 | nM | 5.01 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 30772606 |
| HepG2 | IC50 | = | 38800.0 | nM | 4.41 | Anticancer activity against human HepG2 cells assessed as cell growth inhibition... | 30772606 |
| A549 | IC50 | = | 51500.0 | nM | 4.29 | Anticancer activity against human A549 cells assessed as cell growth inhibition ... | 30772606 |
| PC-3 | IC50 | = | 76100.0 | nM | 4.12 | Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... | 30772606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30772606 | 10.1016/j.ejmech.2019.02.003 | MCF7 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | MDA-MB-231 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | DU-145 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | PC-3 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | HepG2 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | DLD-1 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | A549 | 1 |
| 30772606 | 10.1016/j.ejmech.2019.02.003 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine