Compound Detail
CHEMBL272087
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COc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccccc3C(=O)O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL272087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGFGIQUXZJXHPN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
6.47
ALogP
5
HBA
1
HBD
85.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 CHEMBL3250 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 7.05 | 7.035 | 89.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 3 | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at LPA3 expressed in RH7777 cells with Gi4-protein and aequo... | 18178086 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 89.0 | nM | 7.05 | Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as re... | 27774128 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 95.0 | nM | 7.02 | Antagonist activity at human LPA1 receptor | 34126459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18178086 | 10.1016/j.bmcl.2007.12.024 | Lysophosphatidic acid receptor 2 | 1 |
| 18178086 | 10.1016/j.bmcl.2007.12.024 | Lysophosphatidic acid receptor 1 | 1 |
| 18178086 | 10.1016/j.bmcl.2007.12.024 | Lysophosphatidic acid receptor 3 | 1 |
| 27774128 | 10.1021/acsmedchemlett.6b00225 | Lysophosphatidic acid receptor 1 | 1 |
| 34126459 | 10.1016/j.ejmech.2021.113574 | Lysophosphatidic acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine