Compound Detail
CHEMBL4163792
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Basic Information
| ChEMBL ID | CHEMBL4163792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HANSKDOIKKLXTL-OLFWJLLRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.60
ALogP
4
HBA
2
HBD
82.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 8.05 | 8.05 | 8.8 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 8.841 | nM | 8.05 | Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substr... | 29032034 |
| MCF7 | IC50 | = | 102.0 | nM | 6.99 | Cytotoxicity against human MCF7 cells after 24 to 72 hrs by MTT assay | 29032034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29032034 | 10.1016/j.ejmech.2017.09.076 | No relevant target | 2 |
| 29032034 | 10.1016/j.ejmech.2017.09.076 | MCF7 | 2 |
| 29032034 | 10.1016/j.ejmech.2017.09.076 | Angiotensin-converting enzyme | 2 |
| 29032034 | 10.1016/j.ejmech.2017.09.076 | Blood | 1 |
| 29032034 | 10.1016/j.ejmech.2017.09.076 | DNA | 1 |
| 29032034 | 10.1016/j.ejmech.2017.09.076 | MCF10 | 1 |
Data from ChEMBL 36 via Core Engine