Compound Detail

CHEMBL17289

CHS-828

Phase I

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Phase I

N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL17289
Name	CHS-828
Phase	Phase I
Structure Type	MOL
InChI Key	BOIPLTNGIAPDBY-UHFFFAOYSA-N

Known Names

Chs 828 Chs-828 CHS828 GMX 1778 GMX-1778 GMX1778

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

371.9

MW (Da)

4.21

ALogP

HBA

HBD

82.3

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

Extended Properties

Molecular Formula	C19H22ClN5O
MW	371.87
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-1.38

Indications

Neoplasms

Activity Summary

IC50 47 meas. best 9.3

Kd 1 meas. best 6.92

Ki 1 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NSCLC CHEMBL612554	IC50	9.3	8.935	0.5	2
A2780 CHEMBL614004	IC50	9.25	8.5375	0.6	4
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	9.0	8.59	1.0	6
MCF7 CHEMBL387	IC50	8.8	7.912	1.6	5
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Ki	8.52	8.52	3.0	1
PC-3 CHEMBL390	IC50	8.36	8.36	4.4	1
HONE1 cell line CHEMBL614830	IC50	7.82	7.82	15.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.82	6.856	15.0	5
NUGC CHEMBL614207	IC50	7.6	7.6	25.0	3
HeLa CHEMBL399	IC50	7.4	7.4	40.0	1
NCI-H460 CHEMBL396	IC50	7.3	7.3	50.0	1
Nicotinamide phosphoribosyltransferase CHEMBL1744525	Kd	6.92	6.92	120.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.92	6.92	120.0	1
YOSHIDA CHEMBL612816	IC50	6.85	6.85	140.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	6.72	6.72	190.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.66	6.58	220.0	2
B16 CHEMBL381	IC50	6.55	6.55	280.0	1
WALKER CHEMBL613532	IC50	6.3	6.3	500.0	1
Lewis lung carcinoma cell line CHEMBL614088	IC50	6.25	6.25	560.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.2	6.2	630.0	1
HepG2 CHEMBL395	IC50	5.91	5.91	1245.0	3
HA22T cell line CHEMBL614807	IC50	5.68	5.68	2067.0	2
DLD-1 CHEMBL614285	IC50	5.63	5.63	2315.0	3

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	7.0	mL.min-1.kg-1	Homo sapiens
CL	21.0	mL.min-1.kg-1	Mus musculus
CL	15.0	mL.min-1.kg-1	Homo sapiens
CL	1363.33	mL.min-1.kg-1	Mus musculus
CL	566.67	mL.min-1.kg-1	Homo sapiens
Fu	0.005	-	Homo sapiens
Fu	0.005	-	Mus musculus
T1/2	-	hr	-
T1/2	-	hr	Homo sapiens
T1/2	3.0	hr	Homo sapiens
T1/2	2.1	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NSCLC	IC50	=	0.5012	nM	9.3	Inhibition of NYH Cell line	15863303
A2780	IC50	=	0.56	nM	9.25	Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr...	24164086
Nicotinamide phosphoribosyltransferase	IC50	=	1.0	nM	9.0	Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ...	27541271
MCF7	IC50	=	1.6	nM	8.8	Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr...	24164086
Nicotinamide phosphoribosyltransferase	IC50	=	2.0	nM	8.7	Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated fo...	23617784
Nicotinamide phosphoribosyltransferase	IC50	=	2.0	nM	8.7	Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escheric...	23859118
Nicotinamide phosphoribosyltransferase	IC50	=	2.0	nM	8.7	Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri...	24405419
Nicotinamide phosphoribosyltransferase	IC50	=	2.0	nM	8.7	Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher...	27541271
NSCLC	IC50	=	2.7	nM	8.57	Evaluated in vitro for antiproliferative activity against NYH cell lines derived...	-
Nicotinamide phosphoribosyltransferase	Ki	=	3.0	nM	8.52	Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin...	28610984
PC-3	IC50	=	4.4	nM	8.36	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	28610984
A2780	IC50	=	5.0	nM	8.3	Antiproliferative activity against human A2780 cells assessed as growth inhibiti...	23859118
A2780	IC50	=	5.0	nM	8.3	Cytotoxicity against human A2780 cells after 72 hrs by SRB assay	23617784
A2780	IC50	=	5.0	nM	8.3	Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam...	24405419
HONE1 cell line	IC50	=	15.0	nM	7.82	Cytotoxic activity against HONE1 nasopharyngeal carcinoma cell line	14980658
HONE1 cell line	IC50	=	15.0	nM	7.82	Anticancer activity against human HONE1 cell line assessed as cell growth inhibi...	35694689
NON-PROTEIN TARGET	IC50	=	15.0	nM	7.82	Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay	25147148
MCF7	IC50	=	18.0	nM	7.75	Cytotoxic activity against MCF breast cancer cell line	14980658
MCF7	IC50	=	18.0	nM	7.75	Anticancer activity against human MCF7 cells assessed as cell growth inhibition ...	35694689
MCF7	IC50	=	18.0	nM	7.75	Antiproliferative activity against human MCF7 cells	34655985

Literature References

PubMed	DOI	Target Context	# Activities
31400709	10.1016/j.ejmech.2019.111576	ADMET	5
25147148	10.1016/j.ejmech.2014.08.047	NON-PROTEIN TARGET	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
31400709	10.1016/j.ejmech.2019.111576	4T1	3
-	10.1016/S0960-894X(97)10152-4	Mus musculus	3
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
23859118	10.1021/jm4008664	Plasma	2
23859118	10.1021/jm4008664	ADMET	2
15863303	10.1016/j.bmcl.2005.03.064	ADMET	2
15863303	10.1016/j.bmcl.2005.03.064	No relevant target	2
27541271	10.1021/acs.jmedchem.6b00697	Cytochrome P450 3A4	2
28610984	10.1016/j.bmcl.2017.06.018	Liver	2
23859118	10.1021/jm4008664	Liver	2
24405419	10.1021/jm4015108	A2780	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
38580317	10.1021/acs.jmedchem.3c02112	Nicotinamide phosphoribosyltransferase	2
27541271	10.1021/acs.jmedchem.6b00697	Nicotinamide phosphoribosyltransferase	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
14980658	10.1016/j.bmcl.2003.12.073	HepG2	1
14980658	10.1016/j.bmcl.2003.12.073	HA22T cell line	1

Data from ChEMBL 36 via Core Engine