Compound Detail

CHEMBL530308

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COC(=O)c1ccc(C2C3=C(O)CC(c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL530308
Phase	Preclinical
Structure Type	MOL
InChI Key	QCBKONNTXDMMSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

546.6

MW (Da)

7.48

ALogP

HBA

HBD

79.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.2

EC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.2	5.896	63.0	5
Plasmodium falciparum CHEMBL364	EC50	6.54	6.4125	290.4	4
Leishmania infantum CHEMBL612848	IC50	5.8	5.8	1587.4	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.76	5.76	1720.2	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.38	5.38	4180.9	1
Plasmodium falciparum CHEMBL364	IC50	5.19	5.19	6522.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	63.0	nM	7.2	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	86.0	nM	7.07	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	290.4	nM	6.54	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	326.5	nM	6.49	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	332.0	nM	6.48	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	EC50	=	724.0	nM	6.14	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Leishmania infantum	IC50	=	1587.4	nM	5.8	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma brucei rhodesiense	IC50	=	1720.24	nM	5.76	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	4180.95	nM	5.38	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Plasmodium falciparum	IC50	=	6522.6	nM	5.19	MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen...	-
Unchecked	IC50	=	6860.0	nM	5.16	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	8511.38	nM	5.07	MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::...	-
Unchecked	IC50	=	10430.0	nM	4.98	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL3301555	Plasmodium falciparum	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	MRC5	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1

Data from ChEMBL 36 via Core Engine