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

CHEMBL3265291

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
O=C(O)CSc1cc(NS(=O)(=O)c2cccc(Br)c2)c2ccccc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3265291
Phase Preclinical
Structure Type MOL
InChI Key QRNTXTIRONJKOT-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
4.29
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.37
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 C18H14BrNO5S2
MW 468.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

Ki 7 meas. best 6.75
IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.75 6.19 180.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist
CHEMBL3430886
 Ki 6.31 6.31 490.0 1
BCL2A1/BID
CHEMBL5169268
 Ki 5.27 5.27 5330.0 1
BCL2L2/BID
CHEMBL5169271
 Ki 5.09 5.09 8190.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.01 5.01 9680.0 1
BCL2/BID
CHEMBL5169265
 Ki 4.62 4.62 23830.0 1
Bcl-xL/BH3-interacting domain death agonist
CHEMBL3883285
 Ki 4.48 4.48 32990.0 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 = 180.0 nM 6.75 Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by fl... 33333396
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist Ki = 490.0 nM 6.31 Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b... 33333396
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 2350.0 nM 5.63 Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi... 24749893
BCL2A1/BID Ki = 5330.0 nM 5.27 Binding affinity to Bfl-1/Bid (unknown origin) by fluorescence polarization assa... 33333396
BCL2L2/BID Ki = 8190.0 nM 5.09 Binding affinity to Bcl-W/Bid (unknown origin) by fluorescence polarization assa... 33333396
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 9680.0 nM 5.01 Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E... 24749893
BCL2/BID Ki = 23830.0 nM 4.62 Binding affinity to Bcl-2/Bid (unknown origin) by fluorescence polarization assa... 33333396
Bcl-xL/BH3-interacting domain death agonist Ki = 32990.0 nM 4.48 Binding affinity to Bcl-xL/Bid (unknown origin) by fluorescence polarization ass... 33333396

Literature References

PubMed DOI Target Context # Activities
24749893 10.1021/jm500010b Induced myeloid leukemia cell differentiation protein Mcl-1 2
33333396 10.1016/j.ejmech.2020.113038 Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 1
33333396 10.1016/j.ejmech.2020.113038 BCL2A1/BID 1
33333396 10.1016/j.ejmech.2020.113038 Induced myeloid leukemia cell differentiation protein Mcl-1 1
33333396 10.1016/j.ejmech.2020.113038 BCL2/BID 1
33333396 10.1016/j.ejmech.2020.113038 Bcl-xL/BH3-interacting domain death agonist 1
33333396 10.1016/j.ejmech.2020.113038 BCL2L2/BID 1

Data from ChEMBL 36 via Core Engine