Compound Detail

CHEMBL5090868

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O=C(NCCNS(=O)(=O)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5090868
Phase	Preclinical
Structure Type	MOL
InChI Key	FQZFVASYEXXPIM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

661.6

MW (Da)

6.76

ALogP

HBA

HBD

137.0

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.53

IC50 3 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.53	6.105	298.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886	Ki	6.48	6.48	330.0	1
BCL2/BID CHEMBL5169265	Ki	5.92	5.92	1200.0	1
RS4-11 CHEMBL2366159	IC50	5.31	5.31	4900.0	1
HL-60 CHEMBL383	IC50	5.24	5.24	5700.0	1
HEK-293T CHEMBL3706568	IC50	5.05	5.05	8900.0	1
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	298.0	nM	6.53	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	=	330.0	nM	6.48	Binding affinity to Mcl-1/Bid (unknown origin) by fluorescence polarization assa...	33333396
BCL2/BID	Ki	=	1200.0	nM	5.92	Binding affinity to Bcl-2/Bid (unknown origin) by fluorescence polarization assa...	33333396
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	2100.0	nM	5.68	Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (D...	34228434
RS4-11	IC50	=	4900.0	nM	5.31	Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in...	34228434
HL-60	IC50	=	5700.0	nM	5.24	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc...	34228434
HEK-293T	IC50	=	8900.0	nM	5.05	Cytotoxicity against HEK293T cells assessed as reduction in cell viability incub...	34228434
Apoptosis regulator Bcl-2	Ki	=	17000.0	nM	4.77	Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (...	34228434

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
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	Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist	1

Data from ChEMBL 36 via Core Engine