Compound Detail
CHEMBL5075478
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CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)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@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL5075478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIUAOGNUTRDHMM-LWYXPJSDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2641.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-related protein A1 CHEMBL6044 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-related protein A1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human Bfl-1 (1 to 149 residues) expressed in Rosetta-gami (DE3) us... | 33797903 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL... | 33797903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33797903 | 10.1021/acs.jmedchem.1c00005 | Bcl-2-related protein A1 | 1 |
| 33797903 | 10.1021/acs.jmedchem.1c00005 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine