Compound Detail
CHEMBL5401046
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Basic Information
| ChEMBL ID | CHEMBL5401046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGALBINQVPFOCK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
4.63
ALogP
4
HBA
0
HBD
31.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.29 | 4.29 | 51400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 438.1 | mL.min-1.g-1 | Mus musculus |
| CL | 1734.8 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.05333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Cytochrome P450 1A1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Unchecked | IC50 | = | 51400.0 | nM | 4.29 | Cytotoxicity against HEK293-T-REx cells assessed as reduction in cell viability ... | 36520541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Unchecked | 6 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1B1 | 4 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | ADMET | 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