Compound Detail

CHEMBL3260032

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O=S(=O)(Nc1cc(SCc2nnn[nH]2)c(O)c2ccccc12)c1ccc(Oc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3260032
Phase	Preclinical
Structure Type	MOL
InChI Key	SQENRXVZLYYYST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

505.6

MW (Da)

4.94

ALogP

HBA

HBD

130.1

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.35

Ki 1 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.68	6.68	210.0	1
HL-60 CHEMBL383	IC50	5.35	5.35	4470.0	1
MV4-11 CHEMBL613835	IC50	4.93	4.93	11720.0	1
K562 CHEMBL385	IC50	4.82	4.82	15290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	210.0	nM	6.68	Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi...	24749893
HL-60	IC50	=	4470.0	nM	5.35	Cytotoxicity against human HL60 cells assessed as intracellular ATP level after ...	24749893
MV4-11	IC50	=	11720.0	nM	4.93	Cytotoxicity against human MV4-11 cells assessed as intracellular ATP level afte...	24749893
K562	IC50	=	15290.0	nM	4.82	Cytotoxicity against human K562 cells assessed as intracellular ATP level after ...	24749893

PubMed	DOI	Target Context	# Activities
24749893	10.1021/jm500010b	HL-60	15
24749893	10.1021/jm500010b	Induced myeloid leukemia cell differentiation protein Mcl-1	2
24749893	10.1021/jm500010b	MV4-11	2
24749893	10.1021/jm500010b	K562	2

Data from ChEMBL 36 via Core Engine