Compound Detail

CHEMBL485279

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C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@H](O)CCC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485279
Phase	Preclinical
Structure Type	MOL
InChI Key	GEWNOYPIMWDSBC-JOYOIKCWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

2.93

ALogP

HBA

HBD

63.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.3	5.275	5000.0	2
PBMC CHEMBL613107	IC50	4.8	4.8	16000.0	1
Plasmodium falciparum CHEMBL364	IC50	4.57	4.57	26900.0	1
Leishmania major CHEMBL612879	IC50	4.33	4.33	46700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Cytotoxicity against drug-sensitive human KB-3-1 cells after 48 hrs by MTS/PMS a...	11720520
NON-PROTEIN TARGET	IC50	=	5600.0	nM	5.25	Cytotoxicity against multidrug-resistant human KBV1 cells after 48 hrs by MTS/PM...	11720520
PBMC	IC50	=	16000.0	nM	4.8	Inhibition of phytohemagglutininin A-stimulated human PBMC proliferation assesse...	11720520
Plasmodium falciparum	IC50	=	26900.0	nM	4.57	Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc...	11720520
Leishmania major	IC50	=	46700.0	nM	4.33	Antileishmanial activity against Leishmania major promastigotes assessed as inhi...	11720520

PubMed	DOI	Target Context	# Activities
11720520	10.1021/np010032f	NON-PROTEIN TARGET	2
11720520	10.1021/np010032f	Leishmania major	1
11720520	10.1021/np010032f	Plasmodium falciparum	1
11720520	10.1021/np010032f	PBMC	1

Data from ChEMBL 36 via Core Engine