Compound Detail
CHEMBL5591374
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CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5591374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEHUVHMWDYSQTA-TUCVKSJXSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1981.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.73
Kd 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ICOS-ICOSL CHEMBL5482971 | IC50 | 5.73 | 5.54 | 1870.0 | 2 |
| Inducible T-cell costimulator CHEMBL3712953 | Kd | 4.43 | 4.43 | 36700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.5 | hr | - |
| T1/2 | 20.4 | hr | - |
| T1/2 | 18.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ICOS-ICOSL | IC50 | = | 1870.0 | nM | 5.73 | Inhibition of ICOS/ICOSL (unknown origin) interaction by ELISA method | 38185345 |
| ICOS-ICOSL | IC50 | = | 4480.0 | nM | 5.35 | Inhibition of ICOS/ICOSL (unknown origin) interaction by TR-FRET assay | 38185345 |
| Inducible T-cell costimulator | Kd | = | 36700.0 | nM | 4.43 | Binding affinity to ICOS (unknown origin) assessed as dissociation constant | 38185345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38185345 | 10.1016/j.bmcl.2024.129599 | ADMET | 6 |
| 38185345 | 10.1016/j.bmcl.2024.129599 | Unchecked | 4 |
| 38185345 | 10.1016/j.bmcl.2024.129599 | ICOS-ICOSL | 2 |
| 38185345 | 10.1016/j.bmcl.2024.129599 | Inducible T-cell costimulator | 1 |
| 38185345 | 10.1016/j.bmcl.2024.129599 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine