Compound Detail

CHEMBL1231470

CHALEPIN

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C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1231470
Name	CHALEPIN
Phase	Preclinical
Structure Type	MOL
InChI Key	JCDLLLXYAICSQV-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

3.33

ALogP

HBA

HBD

59.7

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.26	4.26	54954.1	1
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal CHEMBL5926	IC50	4.19	4.19	64000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	54954.09	nM	4.26	Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was de...	15081008
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal	IC50	=	64000.0	nM	4.19	Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escher...	19254846
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal	IC50	=	64000.0	nM	4.19	Inhibition of Trypanosoma cruzi gGAPDH	-

PubMed	DOI	Target Context	# Activities
15081008	10.1016/j.bmcl.2004.02.025	Glyceraldehyde-3-phosphate dehydrogenase	1
19254846	10.1016/j.bmc.2009.01.079	Glyceraldehyde-3-phosphate dehydrogenase, glycosomal	1
-	10.1039/C4MD00069B	Glyceraldehyde-3-phosphate dehydrogenase, glycosomal	1

Data from ChEMBL 36 via Core Engine