Compound Detail

CHEMBL1095073

TEGERRARDIN A

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(O)cc2c1c(=O)c1ccccc1n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1095073
Name	TEGERRARDIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	UFEDIXBJQROJES-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.3

MW (Da)

2.41

ALogP

HBA

HBD

51.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	4.91	4.91	12300.0	1
A549 CHEMBL392	IC50	4.44	4.44	36000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.38	4.38	42000.0	1
DLD-1 CHEMBL614285	IC50	4.15	4.15	71000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	12300.0	nM	4.91	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10	19299148
A549	IC50	=	36000.0	nM	4.44	Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction assay	20413315
NON-PROTEIN TARGET	IC50	=	42000.0	nM	4.38	Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction assay	20413315
DLD-1	IC50	=	71000.0	nM	4.15	Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction assay	20413315

PubMed	DOI	Target Context	# Activities
20413315	10.1016/j.bmc.2010.03.040	A549	1
20413315	10.1016/j.bmc.2010.03.040	NON-PROTEIN TARGET	1
20413315	10.1016/j.bmc.2010.03.040	DLD-1	1
19299148	10.1016/j.bmc.2009.02.050	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine