Compound Detail
CHEMBL5094191
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O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3C2=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL5094191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKAFYSIKAVFVPS-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
1.79
ALogP
7
HBA
2
HBD
138.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 10.0
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/GSPT1 CHEMBL4296168 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 9.4 | 6.865 | 0.4 | 4 |
| MV4-11 CHEMBL613835 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| Protein cereblon/DNA damage-binding protein 1 CHEMBL4630734 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 107280.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 298740.0 | ng.hr.mL-1 | Mus musculus |
| CL | 12.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 4.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.46 | mL.min-1.kg-1 | Mus musculus |
| F | 84.0 | % | Mus musculus |
| T1/2 | 4.7 | hr | Mus musculus |
| T1/2 | 5.7 | hr | Homo sapiens |
| T1/2 | 3.44 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/GSPT1 | EC50 | = | 0.1 | nM | 10.0 | PROTAC activity at human CRBN/HiBiT-fused GSPT1 transfected in HEK293T cells ass... | 34042448 |
| Unchecked | EC50 | = | 0.4 | nM | 9.4 | Antiproliferative activity against human MHHCALL4 cells harboring CRLF2-rearrang... | 34042448 |
| MV4-11 | EC50 | = | 1.5 | nM | 8.82 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 34042448 |
| Protein cereblon/DNA damage-binding protein 1 | IC50 | = | 15.0 | nM | 7.82 | Displacement of Cy5-O-Len probe from 6XHis-tagged CRBN/DDB1 (unknown origin) inc... | 34042448 |
| Unchecked | EC50 | = | 336.0 | nM | 6.47 | Antiproliferative activity against human MB004 cells harboring TP53 mutation at ... | 34042448 |
| Unchecked | EC50 | = | 726.0 | nM | 6.14 | Antiproliferative activity against human MB002 cells harboring TP53 mutation at ... | 34042448 |
| Unchecked | EC50 | = | 3583.0 | nM | 5.45 | Antiproliferative activity against human HD-MB03 cells assessed as reduction in ... | 34042448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34042448 | 10.1021/acs.jmedchem.0c01313 | ADMET | 20 |
| 34042448 | 10.1021/acs.jmedchem.0c01313 | Protein cereblon/GSPT1 | 16 |
| 34042448 | 10.1021/acs.jmedchem.0c01313 | Unchecked | 12 |
| 34042448 | 10.1021/acs.jmedchem.0c01313 | MV4-11 | 5 |
| 34042448 | 10.1021/acs.jmedchem.0c01313 | No relevant target | 1 |
| 34042448 | 10.1021/acs.jmedchem.0c01313 | Protein cereblon/DNA damage-binding protein 1 | 1 |
| 34042448 | 10.1021/acs.jmedchem.0c01313 | Protein cereblon/Aiolos | 1 |
| 34042448 | 10.1021/acs.jmedchem.0c01313 | Cereblon/Casein kinase I alpha | 1 |
Data from ChEMBL 36 via Core Engine