Compound Detail

CHEMBL5399841

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O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ncnc3c2ncn3C2CCCC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5399841
Phase	Preclinical
Structure Type	MOL
InChI Key	ALVRKOOBDKPDLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

491.4

MW (Da)

3.21

ALogP

HBA

HBD

84.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23BrN6O2S
MW	491.42
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.53

Activity Summary

IC50 14 meas. best 5.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SNU-398 CHEMBL614454	IC50	5.4	5.4	4000.0	1
Hep 3B2 CHEMBL4296437	IC50	5.37	5.37	4300.0	1
HepG2 CHEMBL395	IC50	5.2	5.2	6300.0	1
MCF7 CHEMBL387	IC50	5.19	5.19	6500.0	1
Huh-7 CHEMBL614039	IC50	5.1	5.1	8000.0	1
HCT-116 CHEMBL394	IC50	5.08	5.08	8400.0	1
SNU-449 CHEMBL1075585	IC50	5.07	5.07	8500.0	1
SNU-475 CHEMBL1075586	IC50	5.05	5.05	9000.0	1
PLC CHEMBL613522	IC50	5.04	5.04	9200.0	1
SNU-423 CHEMBL1075584	IC50	4.98	4.98	10500.0	1
SNU-387 CHEMBL1075583	IC50	4.8	4.8	15900.0	1
Unchecked CHEMBL612545	IC50	4.8	4.8	15900.0	1
Mahlavu CHEMBL4296473	IC50	4.69	4.69	20500.0	1
SNU-182 CHEMBL4296495	IC50	4.22	4.22	60600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SNU-398	IC50	=	4000.0	nM	5.4	Cytotoxicity against human SNU-398 cells assessed as cell growth inhibition incu...	38107180
Hep 3B2	IC50	=	4300.0	nM	5.37	Cytotoxicity against human Hep3B cells assessed as cell growth inhibition incuba...	38107180
HepG2	IC50	=	6300.0	nM	5.2	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba...	38107180
MCF7	IC50	=	6500.0	nM	5.19	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat...	38107180
Huh-7	IC50	=	8000.0	nM	5.1	Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba...	38107180
HCT-116	IC50	=	8400.0	nM	5.08	Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu...	38107180
SNU-449	IC50	=	8500.0	nM	5.07	Cytotoxicity against human SNU-449 cells assessed as cell growth inhibition incu...	38107180
SNU-475	IC50	=	9000.0	nM	5.05	Cytotoxicity against human SNU-475 cells assessed as cell growth inhibition incu...	38107180
PLC	IC50	=	9200.0	nM	5.04	Cytotoxicity against human PLC cells assessed as cell growth inhibition incubate...	38107180
SNU-423	IC50	=	10500.0	nM	4.98	Cytotoxicity against human SNU-423 cells assessed as cell growth inhibition incu...	38107180
Unchecked	IC50	=	15900.0	nM	4.8	Cytotoxicity against human FOCUS cells assessed as cell growth inhibition incuba...	38107180
SNU-387	IC50	=	15900.0	nM	4.8	Cytotoxicity against human SNU-387 cells assessed as cell growth inhibition incu...	38107180
Mahlavu	IC50	=	20500.0	nM	4.69	Cytotoxicity against human Mahlavu cells assessed as cell growth inhibition incu...	38107180
SNU-182	IC50	=	60600.0	nM	4.22	Cytotoxicity against human SNU-182 cells assessed as cell growth inhibition incu...	38107180

Literature References

PubMed	DOI	Target Context	# Activities
38107180	10.1039/d3md00440f	Huh-7	1
38107180	10.1039/d3md00440f	HCT-116	1
38107180	10.1039/d3md00440f	MCF7	1
38107180	10.1039/d3md00440f	HepG2	1
38107180	10.1039/d3md00440f	Hep 3B2	1
38107180	10.1039/d3md00440f	PLC	1
38107180	10.1039/d3md00440f	Mahlavu	1
38107180	10.1039/d3md00440f	Unchecked	1
38107180	10.1039/d3md00440f	SNU-475	1
38107180	10.1039/d3md00440f	SNU-182	1
38107180	10.1039/d3md00440f	SNU-387	1
38107180	10.1039/d3md00440f	SNU-398	1
38107180	10.1039/d3md00440f	SNU-423	1
38107180	10.1039/d3md00440f	SNU-449	1

Data from ChEMBL 36 via Core Engine