Compound Detail
CHEMBL5086774
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O=[N+]([O-])c1ccc(NC(=S)NCCNS(=O)(=O)c2ccc(-c3ccccc3OCc3ccccc3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL5086774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJXPXGFYLQILLA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
5.17
ALogP
7
HBA
3
HBD
122.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.15
Ki 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 7100.0 | nM | 5.15 | Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu... | 34228434 |
| HEK-293T | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against HEK293T cells assessed as reduction in cell viability incub... | 34228434 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 9000.0 | nM | 5.05 | Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (D... | 34228434 |
| RS4-11 | IC50 | = | 11300.0 | nM | 4.95 | 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 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine