Compound Detail
CHEMBL2182029
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Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2182029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXQUHYSYFWQRMF-LJQANCHMSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
5.67
ALogP
6
HBA
2
HBD
106.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Ki 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | IC50 | 7.6 | 7.3 | 25.2 | 2 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.26 | 5.26 | 5546.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of LPA-induced proliferation of HLF incubated for 1 hr prior to LPA-c... | 22894757 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 25.2 | nM | 7.6 | Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed... | 22894757 |
| Lysophosphatidic acid receptor 1 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of ... | 22894757 |
| Histamine H1 receptor | Ki | = | 5546.26 | nM | 5.26 | PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| 22894757 | 10.1021/jm301022v | Lysophosphatidic acid receptor 1 | 3 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine