Compound Detail
CHEMBL5200341
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O=C1CCC(N2C(=O)c3ccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5200341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBZXIWJRQLOWPC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
742.8
MW (Da)
3.49
ALogP
11
HBA
2
HBD
174.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.56
IC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Hematopoietic prostaglandin D synthase CHEMBL4680054 | EC50 | 10.56 | 10.56 | 0.0 | 1 |
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 6.71 | 6.71 | 196.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/Hematopoietic prostaglandin D synthase | EC50 | = | 0.0276 | nM | 10.56 | PROTAC activity at CRBN/H-PGDS in human KU812 cells assessed as reduction in H-P... | 36561070 |
| Hematopoietic prostaglandin D synthase | IC50 | = | 196.3 | nM | 6.71 | Binding affinity to recombinant human H-PGDS incubated for 1 hrs by competitive ... | 36561070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36561070 | 10.1039/d2md00284a | Protein cereblon/Hematopoietic prostaglandin D synthase | 6 |
| 37018877 | 10.1016/j.bmc.2023.117259 | ADMET | 3 |
| 37018877 | 10.1016/j.bmc.2023.117259 | No relevant target | 2 |
| 36561070 | 10.1039/d2md00284a | Hematopoietic prostaglandin D synthase | 1 |
| 37018877 | 10.1016/j.bmc.2023.117259 | Protein cereblon/Hematopoietic prostaglandin D synthase | 1 |
Data from ChEMBL 36 via Core Engine