Compound Detail

CHEMBL4564002

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COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4564002
Phase	Preclinical
Structure Type	MOL
InChI Key	QKRVQOMBJHUTRE-NZVWQYCTSA-N
Parent Compound	CHEMBL4595664
Active Moiety	CHEMBL4595664

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

726.9

MW (Da)

3.88

ALogP

HBA

HBD

152.9

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.0	7.81	10.0	2
Falcipain 2 CHEMBL5800	IC50	7.22	7.22	60.0	1
Cysteine protease falcipain-3 CHEMBL1697661	IC50	6.07	6.07	851.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	10.0	nM	8.0	Antimalarial activity against synchronized ring stage CQ-resistant Plasmodium fa...	31062592
Plasmodium falciparum	IC50	=	24.0	nM	7.62	Antimalarial activity against synchronized ring stage CQ-sensitive Plasmodium fa...	31062592
Falcipain 2	IC50	=	60.0	nM	7.22	Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 resid...	31062592
Cysteine protease falcipain-3	IC50	=	851.0	nM	6.07	Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residu...	31062592

PubMed	DOI	Target Context	# Activities
31062592	10.1021/acs.jmedchem.9b00504	Plasmodium falciparum	2
31062592	10.1021/acs.jmedchem.9b00504	Cysteine protease falcipain-3	1
31062592	10.1021/acs.jmedchem.9b00504	Falcipain 2	1

Data from ChEMBL 36 via Core Engine