Compound Detail
CHEMBL2182042
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C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)nnn1C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2182042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTNSCPPHPORJPG-QGZVFWFLSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.09
ALogP
6
HBA
2
HBD
106.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 7.32 | 7.0167 | 48.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Lysophosphatidic acid receptor 3 CHEMBL3250 | IC50 | 4.66 | 4.66 | 21940.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysophosphatidic acid receptor 1 | IC50 | = | 48.0 | nM | 7.32 | Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed... | 22894757 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 48.0 | nM | 7.32 | Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR) Assay: Test c... | - |
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of LPA-induced proliferation of HLF incubated for 1 hr prior to LPA-c... | 22894757 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 390.0 | nM | 6.41 | Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of ... | 22894757 |
| Lysophosphatidic acid receptor 3 | IC50 | = | 21940.0 | nM | 4.66 | Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed... | 22894757 |
| Lysophosphatidic acid receptor 3 | IC50 | = | 21940.0 | nM | 4.66 | Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR) Assay: Test c... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22894757 | 10.1021/jm301022v | Lysophosphatidic acid receptor 1 | 2 |
| 22894757 | 10.1021/jm301022v | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22894757 | 10.1021/jm301022v | ADMET | 1 |
| 22894757 | 10.1021/jm301022v | Unchecked | 1 |
| 22894757 | 10.1021/jm301022v | Lysophosphatidic acid receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine