Compound Detail
CHEMBL5076521
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O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2sccc2-c2ccccc2Oc2ccc(O)c(O)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5076521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPJNUOKBVMTYEX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
596.6
MW (Da)
5.07
ALogP
9
HBA
3
HBD
162.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc... | 34228434 |
| RS4-11 | IC50 | = | 14300.0 | nM | 4.84 | Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in... | 34228434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34228434 | 10.1021/acs.jmedchem.1c00690 | HeLa | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | HL-60 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | RS4-11 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | HEK-293T | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | Bcl-2-like protein 1 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | Apoptosis regulator Bcl-2 | 1 |
| 34228434 | 10.1021/acs.jmedchem.1c00690 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine