Compound Detail

CHEMBL548644

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CC1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL548644
Phase	Preclinical
Structure Type	MOL
InChI Key	TVOQBMPUFOXILH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

3.46

ALogP

HBA

HBD

115.4

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ras-related C3 botulinum toxin substrate 1 CHEMBL6094	IC50	5.28	5.28	5300.0	1
Unchecked CHEMBL612545	IC50	4.79	4.79	16400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ras-related C3 botulinum toxin substrate 1	IC50	=	5300.0	nM	5.28	Inhibition of Rac1-dependent cell adhesion in human SMC after 4 hrs by toluidine...	-
Unchecked	IC50	=	16400.0	nM	4.79	Inhibition of PDGF-BB-induced Rac activation in human SMC assessed as intracellu...	-

PubMed	DOI	Target Context	# Activities
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.1039/C2MD20328F	Ras-related C3 botulinum toxin substrate 1	2
-	10.1039/C2MD20328F	Unchecked	2
20485427	10.1038/nature09107	HepG2	1
20485427	10.1038/nature09107	Unchecked	1
-	10.1039/C2MD20328F	Transforming protein RhoA	1
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL3433997	Glucose transporter	1

Data from ChEMBL 36 via Core Engine