Compound Detail
CHEMBL4165205
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COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
Basic Information
| ChEMBL ID | CHEMBL4165205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USAXUWZJQPBEDO-ABYGYWHVSA-N |
1
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.99
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 9.8 | 8.8633 | 0.2 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.5 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.25 | hr | Rattus norvegicus |
| T1/2 | 1.317 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 | IC50 | = | 0.16 | nM | 9.8 | Antagonist activity at recombinant human LPA1 expressed in CHO cell membranes pr... | 29259748 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 0.19 | nM | 9.72 | Antagonist activity at recombinant human LPA1 expressed in CHO cell membranes pr... | 29259748 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 86.0 | nM | 7.07 | Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as... | 29259748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259748 | 10.1021/acsmedchemlett.7b00383 | Lysophosphatidic acid receptor 1 | 3 |
| 29259748 | 10.1021/acsmedchemlett.7b00383 | ADMET | 2 |
| 29259748 | 10.1021/acsmedchemlett.7b00383 | Rattus norvegicus | 2 |
| 29259748 | 10.1021/acsmedchemlett.7b00383 | Canis familiaris | 2 |
Data from ChEMBL 36 via Core Engine