Compound Detail
CHEMBL5566408
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Basic Information
| ChEMBL ID | CHEMBL5566408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXRNQUBUJDLVPK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.51
ALogP
5
HBA
2
HBD
114.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 98.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 140.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 113.0 | mL.min-1.g-1 | Mus musculus |
| CL | 140.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1250.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 4.5 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 | IC50 | = | 1.4 | nM | 8.85 | Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-... | 38349250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38349250 | 10.1021/acs.jmedchem.3c01827 | ADMET | 13 |
| 38349250 | 10.1021/acs.jmedchem.3c01827 | No relevant target | 2 |
| 38349250 | 10.1021/acs.jmedchem.3c01827 | Lysophosphatidic acid receptor 1 | 1 |
| 38349250 | 10.1021/acs.jmedchem.3c01827 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine