Compound Detail
CHEMBL3650200
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Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCOCC4)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3650200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNFJGCDCPYTEKF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.09
ALogP
6
HBA
1
HBD
90.4
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 7.12 | 6.995 | 76.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | IC50 | = | 76.0 | nM | 7.12 | Inhibition Assay: The test was carried out according to the method of Urade, Y. ... | - |
| Hematopoietic prostaglandin D synthase | IC50 | = | 134.0 | nM | 6.87 | Binding affinity to recombinant human H-PGDS incubated for 1 hrs by competitive ... | 36561070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37018877 | 10.1016/j.bmc.2023.117259 | ADMET | 3 |
| 36561070 | 10.1039/d2md00284a | Hematopoietic prostaglandin D synthase | 2 |
| 37018877 | 10.1016/j.bmc.2023.117259 | No relevant target | 2 |
| 36561070 | 10.1039/d2md00284a | Protein cereblon/Hematopoietic prostaglandin D synthase | 1 |
Data from ChEMBL 36 via Core Engine