Compound Detail
CHEMBL5712050
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CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)Cl)c4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL5712050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJPIRGSNEBMRTI-KXQOOQHDSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
991.1
MW (Da)
9.10
ALogP
11
HBA
2
HBD
128.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.32
EC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 10.32 | 10.32 | 0.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Bcl-2-like protein 2 CHEMBL4677 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| MOLT-4 CHEMBL614177 | EC50 | 7.55 | 7.21 | 28.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 0.048 | nM | 10.32 | Binding affinity to Bcl-2 (unknown origin) assessed as dissociation constant inc... | 25787766 |
| Bcl-2-like protein 1 | Ki | = | 0.463 | nM | 9.33 | Binding affinity to Bcl-xl (unknown origin) assessed as dissociation constant in... | 25787766 |
| Bcl-2-like protein 2 | Ki | = | 2.0 | nM | 8.7 | Binding affinity to BCL-W (unknown origin) assessed as dissociation constant inc... | 25787766 |
| MOLT-4 | EC50 | = | 28.0 | nM | 7.55 | Antiproliferative activity against Bcl-2 dependent human MOLT-4 cells assessed a... | 25787766 |
| MOLT-4 | EC50 | = | 134.0 | nM | 6.87 | Antiproliferative activity against Bcl-xl dependent human MOLT-4 cells assessed ... | 25787766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25787766 | 10.1126/scitranslmed.aaa4642 | ADMET | 3 |
| 25787766 | 10.1126/scitranslmed.aaa4642 | MOLT-4 | 2 |
| 25787766 | 10.1126/scitranslmed.aaa4642 | Apoptosis regulator Bcl-2 | 1 |
| 25787766 | 10.1126/scitranslmed.aaa4642 | Bcl-2-like protein 1 | 1 |
| 25787766 | 10.1126/scitranslmed.aaa4642 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 25787766 | 10.1126/scitranslmed.aaa4642 | Bcl-2-like protein 2 | 1 |
Data from ChEMBL 36 via Core Engine