Compound Detail

CHEMBL582072

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Nc1ccc(-c2nc3cc(Oc4ccc(Oc5ccc6[nH]c(-c7ccc(N)cc7)nc6c5)cc4)ccc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL582072
Phase	Preclinical
Structure Type	MOL
InChI Key	LDGHXXCRHWODHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

524.6

MW (Da)

7.52

ALogP

HBA

HBD

127.9

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H24N6O2
MW	524.58
Aromatic Rings	7
Heavy Atoms	40
NP-Likeness	-0.44

Activity Summary

IC50 11 meas. best 6.5

EC50 3 meas. best 6.61

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.61	6.41	246.5	3
Plasmodium falciparum CHEMBL364	IC50	6.5	6.5	315.1	1
Plasmodium yoelii CHEMBL612889	IC50	6.5	6.5	319.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.71	5.71	1938.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.56	5.56	2735.1	1
Trypanosoma cruzi CHEMBL368	IC50	5.41	5.41	3911.6	1
Unchecked CHEMBL612545	IC50	5.41	5.1175	3860.0	4
Leishmania infantum CHEMBL612848	IC50	5.39	5.39	4057.0	1
MRC5 CHEMBL614181	IC50	5.1	5.1	8000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	246.5	nM	6.61	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	288.4	nM	6.54	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium yoelii	IC50	=	319.0	nM	6.5	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ...	22096101
Plasmodium falciparum	IC50	=	315.1	nM	6.5	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	842.0	nM	6.08	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Trypanosoma brucei brucei	IC50	=	1937.97	nM	5.71	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	2735.14	nM	5.56	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma cruzi	IC50	=	3911.55	nM	5.41	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	3860.0	nM	5.41	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	4056.99	nM	5.39	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	4520.0	nM	5.34	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	8000.0	nM	5.1	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Unchecked	IC50	=	10000.0	nM	5.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	18860.0	nM	4.72	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-

Literature References

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/CHEMBL2094260	Mycobacterium tuberculosis	4
22096101	10.1126/science.1211936	Plasmodium yoelii	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	2
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	2
-	10.6019/CHEMBL2094260	HepG2	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1

Data from ChEMBL 36 via Core Engine