Compound Detail
CHEMBL91090
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Basic Information
| ChEMBL ID | CHEMBL91090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUFXDFWAJSPHIQ-XDTLVQLUSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
0.88
ALogP
4
HBA
4
HBD
112.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.43
Ki 3 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 5.43 | 5.43 | 3700.0 | 2 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Solute carrier family 15 member 2 CHEMBL1743125 | Ki | 5.1 | 5.1 | 7943.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 3715.35 | nM | 5.43 | Biological activity was measured against Angiotensin I converting enzyme | 7629809 |
| Angiotensin-converting enzyme | IC50 | = | 3700.0 | nM | 5.43 | Inhibition against ACE. | 7966160 |
| Angiotensin-converting enzyme | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assa... | 21621881 |
| Solute carrier family 15 member 2 | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to human PepT2 in SKTP cells | 21741846 |
| Solute carrier family 15 member 2 | Ki | = | 7943.28 | nM | 5.1 | Binding affinity to human PepT2 in SKTP cells | 21741846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21741846 | 10.1016/j.bmc.2011.06.027 | Solute carrier family 15 member 2 | 2 |
| 7629809 | 10.1021/jm00014a022 | Angiotensin-converting enzyme | 1 |
| 7966160 | 10.1021/jm00049a019 | Angiotensin-converting enzyme | 1 |
| 15974593 | 10.1021/jm048982w | Solute carrier family 15 member 1 | 1 |
| 21621881 | 10.1016/j.ejmech.2011.05.007 | Angiotensin-converting enzyme | 1 |
| 25016232 | 10.1016/j.ejmech.2014.07.015 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine