Compound Detail
CHEMBL5394220
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Basic Information
| ChEMBL ID | CHEMBL5394220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCCIDJLIDOUTOW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.37
ALogP
5
HBA
0
HBD
55.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.4 | 5.4 | 3980.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 49.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 37.9 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 545.9 | mL.min-1.g-1 | Mus musculus |
| CL | 44.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 68.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2161.9 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.4717 | hr | Homo sapiens |
| T1/2 | 0.61 | hr | Rattus norvegicus |
| T1/2 | 0.04167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Cytochrome P450 1A1 | IC50 | = | 3980.0 | nM | 5.4 | Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36520541 | 10.1021/acs.jmedchem.2c01368 | ADMET | 12 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1B1 | 9 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Unchecked | 6 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1A1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1A2 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine