Compound Detail

CHEMBL139596

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CN(C)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL139596
Phase	Preclinical
Structure Type	MOL
InChI Key	BAFBTALEMBECSK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.4

MW (Da)

2.17

ALogP

HBA

HBD

63.4

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.75	5.62	1760.0	3
Dihydropteroate synthetase, putative CHEMBL1741265	IC50	4.67	4.67	21510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1760.0	nM	5.75	Inhibitory activity against dihydropteroic acid synthase (SYN) from Mycobacteriu...	14695838
Unchecked	IC50	=	2040.0	nM	5.69	Inhibitory activity against dihydropteroic acid synthase (SYN) from Mycobacteriu...	14695838
Unchecked	IC50	=	3830.0	nM	5.42	Inhibitory activity against dihydropteroic acid synthase (SYN) from candida albi...	14695838
Dihydropteroate synthetase, putative	IC50	=	21510.0	nM	4.67	Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium b...	14695838

PubMed	DOI	Target Context	# Activities
14695838	10.1021/jm030931w	Unchecked	4
14695838	10.1021/jm030931w	Dihydropteroate synthetase, putative	1
3572979	10.1021/jm00388a026	Unchecked	1
3546688	10.1021/jm00386a004	Dihydropteroate synthase	1

Data from ChEMBL 36 via Core Engine