Compound Detail
CHEMBL5192805
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C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5192805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLYOHMQINGIYDN-MXPGEODHSA-N |
2
Targets
4
Activities
2
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
891.0
MW (Da)
6.23
ALogP
11
HBA
3
HBD
185.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.48
Kd 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Kd | 6.54 | 6.365 | 290.0 | 2 |
| IDO1/von Hippel-Lindau disease tumor suppressor CHEMBL5169061 | EC50 | 6.48 | 6.37 | 329.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 518567.82 | ng.hr.mL-1 | Mus musculus |
| AUC | 6237.07 | ng.hr.mL-1 | Mus musculus |
| Cmax | 365000.0 | nM | Mus musculus |
| Cmax | 2000.0 | nM | Mus musculus |
| T1/2 | 0.1283 | hr | Homo sapiens |
| T1/2 | 0.004444 | hr | Homo sapiens |
| T1/2 | 2.5 | hr | Mus musculus |
| T1/2 | 8.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | Kd | = | 290.0 | nM | 6.54 | Binding affinity to IDO1 (unknown origin) assessed as dissociation constant by A... | 36410047 |
| IDO1/von Hippel-Lindau disease tumor suppressor | EC50 | = | 329.0 | nM | 6.48 | Protac activity at IDO1/VHL in IFNgamma-stimulated human U87 cells assessed as I... | 36410047 |
| IDO1/von Hippel-Lindau disease tumor suppressor | EC50 | = | 543.8 | nM | 6.26 | Protac activity at IDO1/VHL in IFNgamma-stimulated human GBM43 cells assessed as... | 36410047 |
| Indoleamine 2,3-dioxygenase 1 | Kd | = | 640.0 | nM | 6.19 | Binding affinity to IDO1 (unknown origin) assessed as dissociation constant by b... | 36410047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36410047 | 10.1021/acs.jmedchem.2c00771 | Protein cereblon/Indoleamine 2,3-dioxygenase 1 | 39 |
| 36410047 | 10.1021/acs.jmedchem.2c00771 | ADMET | 17 |
| 36410047 | 10.1021/acs.jmedchem.2c00771 | IDO1/von Hippel-Lindau disease tumor suppressor | 6 |
| 36410047 | 10.1021/acs.jmedchem.2c00771 | Indoleamine 2,3-dioxygenase 1 | 4 |
| 36410047 | 10.1021/acs.jmedchem.2c00771 | Ido1/Crbn | 2 |
| 36410047 | 10.1021/acs.jmedchem.2c00771 | Mus musculus | 2 |
| 36410047 | 10.1021/acs.jmedchem.2c00771 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine