Compound Detail
CHEMBL5282944
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CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(c2ccc3ccccc3c2)[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5282944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZNVRPFTVXTCDL-KBLPGWQZSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1602.0
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catenin beta-1 CHEMBL5866 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| JAK1/STAT1 CHEMBL5291972 | IC50 | 6.72 | 6.72 | 191.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 80.0 | % | Mus musculus |
| F | 56.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catenin beta-1 | IC50 | = | 4.2 | nM | 8.38 | Binding affinity to human beta catenin assessed as dissociation constant | 33822624 |
| JAK1/STAT1 | IC50 | = | 191.0 | nM | 6.72 | Inhibition of JAK/STAT (unknown origin) | 33822624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33822624 | 10.1021/acs.jmedchem.0c01799 | ADMET | 2 |
| 33822624 | 10.1021/acs.jmedchem.0c01799 | Catenin beta-1 | 1 |
| 33822624 | 10.1021/acs.jmedchem.0c01799 | JAK1/STAT1 | 1 |
| 33822624 | 10.1021/acs.jmedchem.0c01799 | COLO 320 | 1 |
| 33822624 | 10.1021/acs.jmedchem.0c01799 | CT26 | 1 |
Data from ChEMBL 36 via Core Engine