Compound Detail
CHEMBL117754
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Basic Information
| ChEMBL ID | CHEMBL117754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCSUWOZFWWBYSX-KTKRTIGZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
5.25
ALogP
3
HBA
3
HBD
95.9
PSA (Ų)
0.15
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.52
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Lysophosphatidic acid receptor 2 CHEMBL3724 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Autotaxin CHEMBL3691 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Lysophosphatidic acid receptor 1 CHEMBL3819 | EC50 | 6.71 | 6.71 | 197.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 3.0 | nM | 8.52 | Relative potency was evaluated for its ability to mobilize intracellular calcium... | 10090779 |
| Lysophosphatidic acid receptor 2 | EC50 | = | 30.0 | nM | 7.52 | Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma... | 15177455 |
| Autotaxin | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human NPP2 expressed in COS-7 cells using pNP-TMP as substrate pre... | 36470105 |
| Lysophosphatidic acid receptor 1 | EC50 | = | 197.0 | nM | 6.71 | Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma... | 15177455 |
| Lysophosphatidic acid receptor 1 | EC50 | = | 197.0 | nM | 6.71 | Agonist activity at human LPA1 receptor transfected in HEK293T cells after 30 mi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177455 | 10.1016/j.bmcl.2004.04.061 | Lysophosphatidic acid receptor 1 | 2 |
| 15177455 | 10.1016/j.bmcl.2004.04.061 | Lysophosphatidic acid receptor 2 | 2 |
| 15177455 | 10.1016/j.bmcl.2004.04.061 | Lysophosphatidic acid receptor 3 | 2 |
| 10090779 | 10.1021/jm970809v | Unchecked | 1 |
| - | 10.1039/C4MD00333K | Lysophosphatidic acid receptor 1 | 1 |
| 36470105 | 10.1016/j.ejmech.2022.114958 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 36470105 | 10.1016/j.ejmech.2022.114958 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 36470105 | 10.1016/j.ejmech.2022.114958 | Autotaxin | 1 |
| 36470105 | 10.1016/j.ejmech.2022.114958 | Carbonic anhydrase 2 | 1 |
| 36470105 | 10.1016/j.ejmech.2022.114958 | Carbonic anhydrase 9 | 1 |
| 36470105 | 10.1016/j.ejmech.2022.114958 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine