Compound Detail
CHEMBL5195741
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CN(CCCNC(=O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5195741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXZDWTVEZQSZKM-RACIXVTASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
907.0
MW (Da)
4.21
ALogP
15
HBA
4
HBD
250.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.18
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Tyrosine-protein kinase BTK CHEMBL4523704 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
| MOLM-14 CHEMBL3706570 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/Tyrosine-protein kinase BTK | EC50 | = | 6.6 | nM | 8.18 | Protac activity at CRBN/BTK in human MOLM-14 cells assessed as induction of BTK ... | 35092900 |
| MOLM-14 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human MOLM-14 cells assessed as inhibition of cell growth i... | 35092900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35092900 | 10.1016/j.ejmech.2022.114142 | MOLM-14 | 1 |
| 35092900 | 10.1016/j.ejmech.2022.114142 | Protein cereblon/Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine