Compound Detail
CHEMBL5092026
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Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(Oc2ccc(O)c(O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5092026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKIDWAYZIIVKHW-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
5.10
ALogP
9
HBA
5
HBD
163.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Ki 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 1500.0 | nM | 5.82 | Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (D... | 34228434 |
| HL-60 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc... | 34228434 |
| RS4-11 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in... | 34228434 |
| HeLa | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu... | 34228434 |
| HEK-293T | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against HEK293T cells assessed as reduction in cell viability incub... | 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