Compound Detail
CHEMBL5403472
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H]1CN(C(=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
Basic Information
| ChEMBL ID | CHEMBL5403472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZJCAGSJIMIXFS-HJYWNDIWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
893.0
MW (Da)
3.42
ALogP
14
HBA
3
HBD
212.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Kd 1 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Kd | 9.07 | 9.07 | 0.9 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Protein cereblon CHEMBL3763008 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | Kd | = | 0.86 | nM | 9.07 | Binding affinity to full length BTK (unknown origin) assessed as dissociation co... | 37195170 |
| Tyrosine-protein kinase BTK | IC50 | = | 320.0 | nM | 6.5 | Inhibition of BTK in HEK293 cells using NanoGlo substrate incubated for 2 hrs by... | 37195170 |
| Protein cereblon | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of CRBN in HEK293 cells using NanoGlo substrate incubated for 2 hrs b... | 37195170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37195170 | 10.1021/acs.jmedchem.3c00176 | Protein cereblon/Tyrosine-protein kinase BTK | 5 |
| 37195170 | 10.1021/acs.jmedchem.3c00176 | Tyrosine-protein kinase BTK | 3 |
| 37195170 | 10.1021/acs.jmedchem.3c00176 | Protein cereblon | 1 |
Data from ChEMBL 36 via Core Engine