Compound Detail
CHEMBL4550375
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Basic Information
| ChEMBL ID | CHEMBL4550375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYOSMIIPIQXLMM-WMZOPIPTSA-N |
4
Targets
4
Activities
2
Assay Types
10
PK Parameters
13
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
2.71
ALogP
6
HBA
2
HBD
100.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.41
EC50 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Utrophin CHEMBL4523230 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Multidrug and toxin extrusion protein 1 CHEMBL1743126 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.g-1 | Mus musculus |
| CL | 98.0 | mL.min-1.g-1 | Mus musculus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.8 | uL/min/pmol | Homo sapiens |
| CL | 2.9 | uL/min/pmol | Homo sapiens |
| T1/2 | 0.65 | hr | Mus musculus |
| T1/2 | 0.1167 | hr | Mus musculus |
| T1/2 | 2.3 | hr | Homo sapiens |
| T1/2 | 1.417 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Utrophin | EC50 | = | 370.0 | nM | 6.43 | Activation of human utrophin-1 in mouse mdx myoblasts by H2K-mdx utrnA-luc assay | 31599580 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of adenosine transporter (unknown origin) | 31599580 |
| Amine oxidase [flavin-containing] B | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of monoamino oxidase B (unknown origin) | 31599580 |
| Multidrug and toxin extrusion protein 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of MATE1 (unknown origin) | 31599580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31599580 | 10.1021/acs.jmedchem.9b01547 | ADMET | 14 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | No relevant target | 3 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | Utrophin | 2 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | Amine oxidase [flavin-containing] B | 2 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | Unchecked | 2 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | UDP-glucuronosyltransferases (UGTs) | 1 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | UDP-glucuronosyltransferase 1A4 | 1 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | UDP-glucuronosyltransferase 1A9 | 1 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | UDP-glucuronosyltransferase 1A3 | 1 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 31599580 | 10.1021/acs.jmedchem.9b01547 | Multidrug and toxin extrusion protein 1 | 1 |
Data from ChEMBL 36 via Core Engine