Compound Detail
CHEMBL5076953
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O=S(=O)(NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL5076953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRFBSRORFJOWSY-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
677.7
MW (Da)
6.92
ALogP
7
HBA
5
HBD
119.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.37
Ki 2 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 5.12 | 5.12 | 7500.0 | 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 | = | 840.0 | nM | 6.08 | Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (D... | 34228434 |
| HL-60 | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc... | 34228434 |
| RS4-11 | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in... | 34228434 |
| Apoptosis regulator Bcl-2 | Ki | = | 5600.0 | nM | 5.25 | Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (... | 34228434 |
| HEK-293T | IC50 | = | 7500.0 | nM | 5.12 | 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 | Apoptosis regulator Bcl-2 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine