Compound Detail
CHEMBL5557529
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O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3c(F)cccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
Basic Information
| ChEMBL ID | CHEMBL5557529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMNVDBRPFWXVEU-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
825.3
MW (Da)
9.02
ALogP
10
HBA
3
HBD
168.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 7.96 | 7.77 | 11.0 | 2 |
| RS4-11 CHEMBL2366159 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 5.54 | 5.54 | 2915.0 | 2 |
| MOLT-4 CHEMBL614177 | IC50 | 5.38 | 5.38 | 4145.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) a... | 38695063 |
| Apoptosis regulator Bcl-2 | IC50 | = | 26.0 | nM | 7.58 | Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tes... | - |
| RS4-11 | IC50 | = | 123.0 | nM | 6.91 | Inhibition of cell growth in human RS4-11 cells incubated for 2 days by CellTite... | 38695063 |
| Bcl-2-like protein 1 | IC50 | = | 2915.0 | nM | 5.54 | Inhibition of Bcl-Xl (unknown origin) | 38695063 |
| Bcl-2-like protein 1 | IC50 | = | 2915.0 | nM | 5.54 | Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tes... | - |
| MOLT-4 | IC50 | = | 4145.0 | nM | 5.38 | Inhibition of cell growth in human MOLT-4 cells incubated for 2 days by CellTite... | 38695063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38695063 | 10.1021/acs.jmedchem.4c00027 | Apoptosis regulator Bcl-2 | 1 |
| 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