Compound Detail

CHEMBL4516951

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COC1=CC(=O)N(C(=O)/C=C/[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)C2CCCCC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516951
Phase	Preclinical
Structure Type	MOL
InChI Key	QIYSMJMILRBSNA-AUAZNUPCSA-N
Parent Compound	CHEMBL4597308
Active Moiety	CHEMBL4597308

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

801.1

MW (Da)

6.17

ALogP

HBA

HBD

152.9

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.08	7.05	83.0	2
Falcipain 2 CHEMBL5800	IC50	6.77	6.77	169.0	1
Cysteine protease falcipain-3 CHEMBL1697661	IC50	6.31	6.31	490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	83.0	nM	7.08	Antimalarial activity against synchronized ring stage CQ-sensitive Plasmodium fa...	31062592
Plasmodium falciparum	IC50	=	95.0	nM	7.02	Antimalarial activity against synchronized ring stage CQ-resistant Plasmodium fa...	31062592
Falcipain 2	IC50	=	169.0	nM	6.77	Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 resid...	31062592
Cysteine protease falcipain-3	IC50	=	490.0	nM	6.31	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	Falcipain 2	1
31062592	10.1021/acs.jmedchem.9b00504	Cysteine protease falcipain-3	1

Data from ChEMBL 36 via Core Engine