Compound Detail

CHEMBL2377864

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2377864
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDFKJVWFYGHALK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

1.74

ALogP

HBA

HBD

141.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	9.05	9.05	0.9	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	9.05	8.375	0.9	2
MDA-MB-468 CHEMBL614335	IC50	5.55	5.55	2800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.89	4.795	13000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK2/Cyclin A2	IC50	=	0.9	nM	9.05	Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by P33-radiolab...	23600925
Cyclin-dependent kinase 2/cyclin E1	IC50	=	0.9	nM	9.05	Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus...	30543440
CDK2/Cyclin A2	IC50	=	20.0	nM	7.7	Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence...	23600925
MDA-MB-468	IC50	=	2800.0	nM	5.55	Cytotoxicity against human MDA-MB-468 cells after 72 hrs by MTT assay	23600925
NON-PROTEIN TARGET	IC50	=	13000.0	nM	4.89	Cytotoxicity against mouse TM4 cells after 72 hrs by MTT assay	23600925
NON-PROTEIN TARGET	IC50	=	20000.0	nM	4.7	Cytotoxicity against mouse GC-1 cells after 72 hrs by MTT assay	23600925

PubMed	DOI	Target Context	# Activities
23600925	10.1021/jm301234k	NON-PROTEIN TARGET	3
23600925	10.1021/jm301234k	CDK2/Cyclin A2	2
23600925	10.1021/jm301234k	MDA-MB-468	1
30543440	10.1021/acs.jmedchem.8b01469	Cyclin-dependent kinase 2/cyclin E1	1

Data from ChEMBL 36 via Core Engine