Compound Detail
CHEMBL5179163
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N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C(=O)/C=C/c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)nc1
Basic Information
| ChEMBL ID | CHEMBL5179163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXXVVAVFAZXQRT-YRVQROHASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
819.9
MW (Da)
4.86
ALogP
10
HBA
3
HBD
188.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/CDK13 CHEMBL5169085 | EC50 | 7.68 | 7.68 | 20.7 | 1 |
| Protein cereblon/Cyclin-dependent kinase 12 CHEMBL4879535 | EC50 | 7.48 | 7.48 | 33.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/CDK13 | EC50 | = | 20.7 | nM | 7.68 | Protac activity at CRBN/CDK13 in human MDA-MB-231 cells assessed as induction of... | 35938508 |
| Protein cereblon/Cyclin-dependent kinase 12 | EC50 | = | 33.1 | nM | 7.48 | Protac activity at CRBN/CDK12 in human MDA-MB-231 cells assessed as induction of... | 35938508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35938508 | 10.1021/acs.jmedchem.2c00384 | Protein cereblon/Cyclin-dependent kinase 12 | 3 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | Protein cereblon/CDK13 | 3 |
| 35938508 | 10.1021/acs.jmedchem.2c00384 | MDA-MB-231 | 2 |
Data from ChEMBL 36 via Core Engine