Compound Detail
CHEMBL76577
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Basic Information
| ChEMBL ID | CHEMBL76577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAKRSMQSSFJEIM-NKWVEPMBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
0.63
ALogP
3
HBA
2
HBD
57.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.1 | 4.5033 | 7900.0 | 3 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 4.96 | 4.96 | 10964.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of bacteria NMD-1 | 32229085 |
| Angiotensin-converting enzyme | IC50 | = | 10964.78 | nM | 4.96 | Inhibitory activity against angiotensin converting enzyme (ACE) | 8360884 |
| Unchecked | IC50 | = | 59700.0 | nM | 4.22 | Inhibition of NDM-1 (unknown origin) | 36074956 |
| Unchecked | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of NDM1 (unknown origin) | 38242072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360884 | 10.1021/jm00068a017 | Angiotensin-converting enzyme | 1 |
| 32229085 | 10.1016/j.bmc.2020.115437 | Unchecked | 1 |
| 36074956 | 10.1021/acs.jmedchem.2c01077 | Unchecked | 1 |
| 38242072 | 10.1016/j.ejmech.2024.116140 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine