Compound Detail

CHEMBL454188

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C/C=C1\CN2CC[C@]34c5ccccc5N5[C@@H]6O[C@H]([C@H]([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2[C@]23CCN4C/C(=C/O)[C@H](C[C@H]42)[C@H]6[C@H]13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454188
Phase	Preclinical
Structure Type	MOL
InChI Key	GWADLAVPZXUFHZ-UXVCMZGHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

572.8

MW (Da)

4.77

ALogP

HBA

HBD

42.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.92	5.94	121.0	3
HCT-116 CHEMBL394	IC50	4.37	4.37	42500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	121.0	nM	6.92	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I...	12398531
Plasmodium falciparum	IC50	=	2430.0	nM	5.61	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB1...	12398531
Plasmodium falciparum	IC50	=	5110.0	nM	5.29	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ...	12398531
HCT-116	IC50	=	42500.0	nM	4.37	Cytotoxicity against human HCT116 cells after 72 hrs by WST1 assay	12398531

PubMed	DOI	Target Context	# Activities
12398531	10.1021/np020070e	Plasmodium falciparum	6
12398531	10.1021/np020070e	Unchecked	3
12398531	10.1021/np020070e	HCT-116	1

Data from ChEMBL 36 via Core Engine