Compound Detail
CHEMBL5562626
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CC(C)Oc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5562626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEGYMYFGAZFZKU-RWYGWLOXSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
878.1
MW (Da)
8.59
ALogP
12
HBA
3
HBD
181.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 10.12 | 9.5767 | 0.1 | 3 |
| RS4-11 CHEMBL2366159 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.88 | 6.88 | 133.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 0.076 | nM | 10.12 | Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) a... | 38695063 |
| Apoptosis regulator Bcl-2 | IC50 | = | 0.076 | nM | 10.12 | Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking o... | - |
| Apoptosis regulator Bcl-2 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC)... | 38695063 |
| RS4-11 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of cell growth in human RS4-11 cells incubated for 2 days by CellTite... | 38695063 |
| Bcl-2-like protein 1 | IC50 | = | 133.0 | nM | 6.88 | Inhibition of Bcl-Xl (unknown origin) | 38695063 |
| Bcl-2-like protein 1 | IC50 | = | 133.0 | nM | 6.88 | Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38695063 | 10.1021/acs.jmedchem.4c00027 | Apoptosis regulator Bcl-2 | 2 |
| 38695063 | 10.1021/acs.jmedchem.4c00027 | Bcl-2-like protein 1 | 1 |
| 38695063 | 10.1021/acs.jmedchem.4c00027 | RS4-11 | 1 |
| 38695063 | 10.1021/acs.jmedchem.4c00027 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine