Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1868007

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1868007
Phase Preclinical
Structure Type MOL
InChI Key DPTYIVMAPDAPIM-UHFFFAOYSA-N
9
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.83
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO5S2
MW 403.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

IC50 8 meas. best 5.26
Kd 1 meas. best 4.81
Ki 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 5.5 5.5 3130.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.26 5.26 5440.0 1
A-375
CHEMBL613859
 IC50 5.11 5.11 7700.0 1
HEK293
CHEMBL614818
 IC50 5.05 5.05 8900.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 4.94 4.94 11570.0 1
Keap1/Nrf2
CHEMBL3038498
 Kd 4.81 4.81 15400.0 1
HL-60
CHEMBL383
 IC50 4.76 4.76 17200.0 1
A549
CHEMBL392
 IC50 4.67 4.67 21600.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.57 27200.0 1
Hexokinase-1
CHEMBL2688
 IC50 4.3 4.3 50600.0 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 = 3130.0 nM 5.5 Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi... 24749893
Hexokinase HKDC1 IC50 = 5440.0 nM 5.26 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -
A-375 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human A375 cells assessed as cell viability i... 31252285
HEK293 IC50 = 8900.0 nM 5.05 Cytotoxicity against human HEK293 cells assessed as cell viability incubated for... 31252285
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 11570.0 nM 4.94 Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E... 24749893
Keap1/Nrf2 Kd = 15400.0 nM 4.81 Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... 24417449
HL-60 IC50 = 17200.0 nM 4.76 Antiproliferative activity against human HL60 cells assessed as cell viability i... 31252285
A549 IC50 = 21600.0 nM 4.67 Antiproliferative activity against human A549 cells assessed as cell viability i... 31252285
Unchecked IC50 = 27200.0 nM 4.57 Inhibition of recombinant N-terminal GST-tagged human BRAF (433-726 residues) ex... 31252285
Hexokinase-1 IC50 = 50600.0 nM 4.3 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -

Literature References

PubMed DOI Target Context # Activities
31252285 10.1016/j.ejmech.2019.06.027 Unchecked 6
30523084 10.1126/science.aat9446 Plasmodium berghei 4
24749893 10.1021/jm500010b Induced myeloid leukemia cell differentiation protein Mcl-1 2
31252285 10.1016/j.ejmech.2019.06.027 Dual specificity mitogen-activated protein kinase kinase 1 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
24417449 10.1021/jm4017174 Keap1/Nrf2 1
31252285 10.1016/j.ejmech.2019.06.027 HEK293 1
31252285 10.1016/j.ejmech.2019.06.027 A549 1
31252285 10.1016/j.ejmech.2019.06.027 A-375 1
31252285 10.1016/j.ejmech.2019.06.027 HL-60 1

Data from ChEMBL 36 via Core Engine