Compound Detail
CHEMBL5181350
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Basic Information
| ChEMBL ID | CHEMBL5181350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMTRVBMWPOQGJP-SSDOTTSWSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
335.8
MW (Da)
2.50
ALogP
5
HBA
3
HBD
92.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 8.44 | 6.975 | 3.6 | 2 |
| Thyroid peroxidase CHEMBL1839 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 7.4 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 3.6 | nM | 8.44 | Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by... | 36005476 |
| Thyroid peroxidase | IC50 | = | 770.0 | nM | 6.11 | Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus... | 36005476 |
| Myeloperoxidase | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O... | 36005476 |
| Cytochrome P450 3A4 | IC50 | = | 8800.0 | nM | 5.06 | Competitive inhibition of human recombinant CYP3A4 using coumarin as substrate p... | 36005476 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of hERG | 36005476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36005476 | 10.1021/acs.jmedchem.1c02141 | ADMET | 6 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Myeloperoxidase | 3 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | No relevant target | 2 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Cytochrome P450 3A4 | 2 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Cytochrome P450 2C9 | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Thyroid peroxidase | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Unchecked | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Cytochrome P450 2D6 | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Cytochrome P450 1A2 | 1 |
| 36005476 | 10.1021/acs.jmedchem.1c02141 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine