Compound Detail
CHEMBL3956307
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Basic Information
| ChEMBL ID | CHEMBL3956307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLXXUMCDNICFNH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.75
ALogP
5
HBA
1
HBD
85.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.3667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as re... | 27774128 |
| Lysophosphatidic acid receptor 2 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of LPA2 (unknown origin) | 27774128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774128 | 10.1021/acsmedchemlett.6b00225 | ADMET | 2 |
| 27774128 | 10.1021/acsmedchemlett.6b00225 | Rattus norvegicus | 1 |
| 27774128 | 10.1021/acsmedchemlett.6b00225 | NON-PROTEIN TARGET | 1 |
| 27774128 | 10.1021/acsmedchemlett.6b00225 | No relevant target | 1 |
| 27774128 | 10.1021/acsmedchemlett.6b00225 | Lysophosphatidic acid receptor 3 | 1 |
| 27774128 | 10.1021/acsmedchemlett.6b00225 | Lysophosphatidic acid receptor 2 | 1 |
| 27774128 | 10.1021/acsmedchemlett.6b00225 | Lysophosphatidic acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine