Compound Detail
CHEMBL5087367
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)ccc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5087367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFFPCNJXSDCYII-REQIQPEASA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1542.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.84
IC50 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.84 | 8.75 | 1.5 | 2 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Kd | 8.65 | 8.65 | 2.2 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Kd | 8.12 | 8.12 | 7.6 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 7.12 | 7.12 | 75.3 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 6.67 | 6.58 | 211.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 1.46 | nM | 8.84 | Binding affinity to C-terminal His-tagged human BCL-2 (1 to 211 residues) expres... | 34533954 |
| Unchecked | Kd | = | 2.18 | nM | 8.66 | Binding affinity to human BCL-XL expressed in Escherichia coli/recombinant human... | 34533954 |
| Apoptosis regulator Bcl-2 | Kd | = | 2.25 | nM | 8.65 | Displacement of biotin-tagged MRPEPATIAQELRRIGDEFNA from C-terminal His-tagged h... | 34533954 |
| Bcl-2-like protein 1 | Kd | = | 7.58 | nM | 8.12 | Displacement of biotin-tagged LWAAQRYGRELRRMSDEFEGSFKGL from human BCL-XL expres... | 34533954 |
| MOLT-4 | IC50 | = | 75.3 | nM | 7.12 | Cytotoxicity against human MOLT-4 cells assessed as reduction in cell viability ... | 34533954 |
| RS4-11 | IC50 | = | 211.7 | nM | 6.67 | Cytotoxicity against human RS4-11 cells assessed as reduction in cell viability ... | 34533954 |
| RS4-11 | IC50 | = | 326.0 | nM | 6.49 | Cytotoxicity against human RS4-11 cells assessed as reduction in cell viability ... | 34533954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34533954 | 10.1021/acs.jmedchem.1c00517 | von Hippel-Lindau disease tumor suppressor/Bcl-2-like protein 1 | 5 |
| 34533954 | 10.1021/acs.jmedchem.1c00517 | von Hippel-Lindau disease tumor suppressor/Apoptosis regulator Bcl-2 | 3 |
| 34533954 | 10.1021/acs.jmedchem.1c00517 | RS4-11 | 2 |
| 34533954 | 10.1021/acs.jmedchem.1c00517 | Unchecked | 2 |
| 34533954 | 10.1021/acs.jmedchem.1c00517 | MOLT-4 | 1 |
| 34533954 | 10.1021/acs.jmedchem.1c00517 | Bcl-2-like protein 1 | 1 |
| 34533954 | 10.1021/acs.jmedchem.1c00517 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine