Compound Detail
CHEMBL4791348
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C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]2(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4791348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBTRCLBRWLEXOC-FHFKDPIJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1715.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.87
Ki 1 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-related protein A1 CHEMBL6044 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 7.29 | 7.29 | 51.6 | 1 |
| Bcl-2-related protein A1 CHEMBL6044 | Ki | 6.88 | 6.88 | 133.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-related protein A1 | IC50 | = | 13.4 | nM | 7.87 | Binding affinity to human Bcl2A1 incubated for 2 hrs by FBid based competitive F... | 29584430 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 51.6 | nM | 7.29 | Binding affinity to human Mcl1 incubated for 2 hrs by FBid based competitive FP ... | 29584430 |
| Bcl-2-related protein A1 | Ki | = | 133.0 | nM | 6.88 | Covalent binding affinity to human Bcl2A1 by FBid based FP assay | 29584430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29584430 | 10.1021/acs.jmedchem.8b00010 | Bcl-2-related protein A1 | 5 |
| 29584430 | 10.1021/acs.jmedchem.8b00010 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 29584430 | 10.1021/acs.jmedchem.8b00010 | Bcl-2-like protein 2 | 1 |
| 29584430 | 10.1021/acs.jmedchem.8b00010 | Bcl-2-like protein 1 | 1 |
| 29584430 | 10.1021/acs.jmedchem.8b00010 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine