Compound Detail
CHEMBL5412548
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Basic Information
| ChEMBL ID | CHEMBL5412548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXHUKYMJGBZBNB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
4.51
ALogP
6
HBA
0
HBD
49.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 35.3 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 451.2 | mL.min-1.g-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 63.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1786.7 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.385 | hr | Homo sapiens |
| T1/2 | 0.655 | hr | Rattus norvegicus |
| T1/2 | 0.05167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Cytochrome P450 1A1 | IC50 | = | 5700.0 | nM | 5.24 | 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 | Unchecked | 6 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1B1 | 4 |
| 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