Compound Detail

CHEMBL507687

LONGICAUDATINE

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C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507687
Name	LONGICAUDATINE
Phase	Preclinical
Structure Type	MOL
InChI Key	PTRWWFKHWVYDOM-CVTVRFCHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

568.8

MW (Da)

6.11

ALogP

HBA

HBD

34.7

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.25	6.17	560.0	3
HCT-116 CHEMBL394	IC50	5.31	5.31	4930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	569.0	nM	6.25	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I...	12398531
Plasmodium falciparum	IC50	=	560.0	nM	6.25	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB1...	12398531
Plasmodium falciparum	IC50	=	986.0	nM	6.01	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ...	12398531
HCT-116	IC50	=	4930.0	nM	5.31	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