Compound Detail

CHEMBL130837

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CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3ccccc23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL130837
Phase	Preclinical
Structure Type	MOL
InChI Key	SRSVTFJNRBAZHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

3.00

ALogP

HBA

HBD

75.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.32

IC50 2 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Exportin-1 CHEMBL5661	EC50	7.32	7.32	48.0	1
Unchecked CHEMBL612545	IC50	7.22	7.22	60.0	2
Jurkat CHEMBL397	EC50	6.39	6.39	403.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Exportin-1	EC50	=	48.0	nM	7.32	Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 express...	39005064
Unchecked	IC50	=	60.0	nM	7.22	Inhibition of AP-1 and NF-kB mediated transcriptional activation in Jurkat T-cel...	14592511
Unchecked	IC50	=	59.98	nM	7.22	Inhibition of AP-1/NF-kappaB transfected in human jurkat T cells assessed as inh...	19128859
Jurkat	EC50	=	403.0	nM	6.39	Cytotoxicity against human Jurkat cells incubated for 24 hrs by celltiter glo as...	39005064

PubMed	DOI	Target Context	# Activities
14592511	10.1016/j.bmcl.2003.08.047	Unchecked	1
19128859	10.1016/j.ejmech.2008.12.006	Unchecked	1
39005064	10.1021/acs.jmedchem.4c00754	Exportin-1	1
39005064	10.1021/acs.jmedchem.4c00754	Jurkat	1
39005064	10.1021/acs.jmedchem.4c00754	ADMET	1

Data from ChEMBL 36 via Core Engine