Compound Detail

CHEMBL561114

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Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL561114
Phase	Preclinical
Structure Type	MOL
InChI Key	YOZXSIIEHFGLLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

295.4

MW (Da)

3.70

ALogP

HBA

HBD

68.0

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13N3OS
MW	295.37
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.32

Activity Summary

IC50 12 meas. best 6.14

EC50 2 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	EC50	6.8	6.8	160.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.14	6.14	720.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.03	6.03	930.0	1
CCRF-CEM CHEMBL382	IC50	5.41	5.41	3900.0	1
HeLa CHEMBL399	IC50	5.21	5.21	6100.0	1
MOLT-4 CHEMBL614177	IC50	5.14	5.14	7300.0	1
Unchecked CHEMBL612545	IC50	5.1	5.1	8000.0	1
L1210 CHEMBL386	IC50	5.09	5.09	8100.0	1
FM3A CHEMBL614297	IC50	5.09	5.09	8200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.96	4.9467	11000.0	3
MRC5 CHEMBL614181	EC50	4.96	4.96	11000.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	4.68	4.68	21000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	12.0	mL.min-1.g-1	Mus musculus
CL	0.5	mL.min-1.g-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	EC50	=	160.0	nM	6.8	Antiparasitic activity against bloodstream-form Trypanosoma brucei in presence o...	37343180
Mitogen-activated protein kinase 14	IC50	=	720.0	nM	6.14	Inhibition of MAPK p38alpha	22342625
CDK2/Cyclin A2	IC50	=	930.0	nM	6.03	Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence...	23600925
CCRF-CEM	IC50	=	3900.0	nM	5.41	Antiproliferative activity against human CEM cells after 2 days by coulter count...	19663386
HeLa	IC50	=	6100.0	nM	5.21	Antiproliferative activity against human HeLa cells after 2 days by coulter coun...	19663386
MOLT-4	IC50	=	7300.0	nM	5.14	Antiproliferative activity against human MOLT4 cells after 2 days by coulter cou...	19663386
Unchecked	IC50	=	8000.0	nM	5.1	Inhibition of bovine brain tubulin polymerization by turbidimetry	19663386
FM3A	IC50	=	8200.0	nM	5.09	Antiproliferative activity against mouse FM3A cells after 2 days by coulter coun...	19663386
L1210	IC50	=	8100.0	nM	5.09	Antiproliferative activity against mouse L1210 cells after 2 days by coulter cou...	19663386
MRC5	EC50	=	11000.0	nM	4.96	Antiproliferative activity against human MRC5 cells in presence of 5% Co2 incuba...	37343180
NON-PROTEIN TARGET	IC50	=	11000.0	nM	4.96	Cytotoxicity against mouse GC-1 cells after 72 hrs by MTT assay	23600925
NON-PROTEIN TARGET	IC50	=	11000.0	nM	4.96	Cytotoxicity against mouse GC-2 cells after 72 hrs by MTT assay	23600925
NON-PROTEIN TARGET	IC50	=	12000.0	nM	4.92	Cytotoxicity against mouse TM4 cells after 72 hrs by MTT assay	23600925
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	21000.0	nM	4.68	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-

Literature References

PubMed	DOI	Target Context	# Activities
23600925	10.1021/jm301234k	NON-PROTEIN TARGET	3
37343180	10.1021/acs.jmedchem.3c00509	ADMET	3
19663386	10.1021/jm9001692	Unchecked	2
22342625	10.1016/j.bmcl.2012.01.104	Mitogen-activated protein kinase 14	2
19663386	10.1021/jm9001692	HeLa	1
19663386	10.1021/jm9001692	CCRF-CEM	1
19663386	10.1021/jm9001692	MOLT-4	1
19663386	10.1021/jm9001692	FM3A	1
19663386	10.1021/jm9001692	L1210	1
23600925	10.1021/jm301234k	MDA-MB-468	1
23600925	10.1021/jm301234k	CDK2/Cyclin A2	1
37343180	10.1021/acs.jmedchem.3c00509	Trypanosoma brucei	1
37343180	10.1021/acs.jmedchem.3c00509	MRC5	1

Data from ChEMBL 36 via Core Engine