Compound Detail
CHEMBL2159744
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CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)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(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2159744 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DVMYYQQJKASOSY-NQUYAERGSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
2681.1
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Ki 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL... | 22747598 |
| Bcl-2-like protein 1 | Ki | = | 3400.0 | nM | 5.47 | Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... | 22747598 |
| Unchecked | Ki | = | 3600.0 | nM | 5.44 | Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... | 22747598 |
| Bcl-2-like protein 1 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli ... | 22747598 |
| Unchecked | IC50 | = | 16700.0 | nM | 4.78 | Inhibition of human N-terminal His6-tagged Bcl2 isoform 2 expressed in Escherich... | 22747598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22747598 | 10.1021/jm300608w | Bcl-2-like protein 1 | 4 |
| 22747598 | 10.1021/jm300608w | Induced myeloid leukemia cell differentiation protein Mcl-1 | 3 |
| 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