Compound Detail

CHEMBL478764

MACARANGIN

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CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL478764
Name	MACARANGIN
Phase	Preclinical
Structure Type	MOL
InChI Key	MBIJQAHZUBUPNM-VIZOYTHASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

5.52

ALogP

HBA

HBD

111.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755	IC50	5.47	5.47	3400.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NACHT, LRR and PYD domains-containing protein 3	IC50	=	3400.0	nM	5.47	Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as redu...	38692522
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	5700.0	nM	5.24	Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of ...	21275386

PubMed	DOI	Target Context	# Activities
38692522	10.1016/j.bmcl.2024.129777	NACHT, LRR and PYD domains-containing protein 3	3
38692522	10.1016/j.bmcl.2024.129777	Unchecked	3
11325248	10.1021/np0005457	Human immunodeficiency virus	1
20619940	10.1016/j.ejmech.2010.06.025	HeLa	1
20619940	10.1016/j.ejmech.2010.06.025	A549	1
20619940	10.1016/j.ejmech.2010.06.025	HT-29	1
21275386	10.1021/np100797y	Broad substrate specificity ATP-binding cassette transporter ABCG2	1

Data from ChEMBL 36 via Core Engine