Compound Detail
CHEMBL2159743
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CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=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](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2159743 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MAUJQZKLXWDYGF-PJTUWWCRSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
2748.1
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... | 22747598 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... | 22747598 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... | 22747598 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL... | 22747598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22747598 | 10.1021/jm300608w | Induced myeloid leukemia cell differentiation protein Mcl-1 | 3 |
| 22747598 | 10.1021/jm300608w | Bcl-2-like protein 1 | 2 |
| 22747598 | 10.1021/jm300608w | Unchecked | 2 |
| 22747598 | 10.1021/jm300608w | Apoptosis regulator Bcl-2 | 2 |
| 22747598 | 10.1021/jm300608w | NCI-H1963 | 1 |
| 22747598 | 10.1021/jm300608w | NCI-H1417 | 1 |
| 22747598 | 10.1021/jm300608w | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine