Compound Detail

CHEMBL4215216

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COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215216
Phase	Preclinical
Structure Type	MOL
InChI Key	RDSCFLMCSMCAAM-UKTHLTGXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.3

MW (Da)

3.64

ALogP

HBA

HBD

61.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heme CHEMBL4651321	IC50	6.58	6.58	260.0	1
Plasmodium falciparum CHEMBL364	IC50	6.16	5.815	690.0	2
Falcipain 2 CHEMBL5800	IC50	5.66	5.66	2210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heme	IC50	=	260.0	nM	6.58	Inhibition of heme (unknown origin) assessed as inhibition of hemozoin formation...	36996716
Plasmodium falciparum	IC50	=	690.0	nM	6.16	Antimalarial activity against Chloroquine-sensitive Plasmodium falciparum 3D7 in...	36996716
Falcipain 2	IC50	=	2210.0	nM	5.66	Inhibition of Plasmodium falciparum FP-2 using Z-Phe-Arg-AMC as substrate pretre...	36996716
Plasmodium falciparum	IC50	=	3410.0	nM	5.47	Antimalarial activity against Chloroquine-resistant Plasmodium falciparum RKL9 i...	36996716

PubMed	DOI	Target Context	# Activities
36996716	10.1016/j.ejmech.2023.115299	Plasmodium falciparum	2
28918098	10.1016/j.ejmech.2017.08.056	Coagulation factor XII	1
36996716	10.1016/j.ejmech.2023.115299	Falcipain 2	1
36996716	10.1016/j.ejmech.2023.115299	Heme	1

Data from ChEMBL 36 via Core Engine