Compound Detail
CHEMBL2182063
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2182063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSRBEBAWESSVKK-LJQANCHMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
6.18
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 7.7 | 7.69 | 20.0 | 2 |
| Lysophosphatidic acid receptor 3 CHEMBL3250 | IC50 | 5.08 | 5.08 | 8340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.6 | nM | 8.59 | Inhibition of LPA-induced proliferation of HLF incubated for 1 hr prior to LPA-c... | 22894757 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of ... | 22894757 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed... | 22894757 |
| Lysophosphatidic acid receptor 3 | IC50 | = | 8340.0 | nM | 5.08 | Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed... | 22894757 |
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