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Compound Detail

CHEMBL5088326

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COc1ccc(Oc2ccccc2-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088326
Phase Preclinical
Structure Type MOL
InChI Key JTMRJCNWIWWXTN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

705.7
MW (Da)
7.53
ALogP
7
HBA
3
HBD
97.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25F6N3O5S3
MW 705.72
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.28

Activity Summary

IC50 4 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.55 5.55 2800.0 1
RS4-11
CHEMBL2366159
 IC50 5.48 5.48 3300.0 1
HeLa
CHEMBL399
 IC50 5.19 5.19 6400.0 1
HEK-293T
CHEMBL3706568
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc... 34228434
RS4-11 IC50 = 3300.0 nM 5.48 Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in... 34228434
HeLa IC50 = 6400.0 nM 5.19 Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu... 34228434
HEK-293T IC50 = 6800.0 nM 5.17 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 RS4-11 8
34228434 10.1021/acs.jmedchem.1c00690 HeLa 1
34228434 10.1021/acs.jmedchem.1c00690 HL-60 1
34228434 10.1021/acs.jmedchem.1c00690 HEK-293T 1
34228434 10.1021/acs.jmedchem.1c00690 Unchecked 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