Compound Detail

CHEMBL590674

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CCc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL590674
Phase	Preclinical
Structure Type	MOL
InChI Key	PMDDQXCWDHUJJW-UHFFFAOYSA-N
Parent Compound	CHEMBL1197885
Active Moiety	CHEMBL1197885

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.4

MW (Da)

4.55

ALogP

HBA

HBD

45.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.12

EC50 2 meas. best 7.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.79	7.25	16.1	2
Plasmodium falciparum CHEMBL364	IC50	7.12	6.815	76.7	6
Trypanosoma cruzi CHEMBL368	IC50	5.43	5.43	3720.6	1
Leishmania infantum CHEMBL612848	IC50	5.36	5.36	4320.2	1
MRC5 CHEMBL614181	IC50	5.11	5.11	7772.3	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.92	4.92	11888.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	4.91	4.91	12219.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	16.1	nM	7.79	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	IC50	=	76.73	nM	7.12	MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite...	-
Plasmodium falciparum	IC50	=	127.0	nM	6.9	MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ...	-
Plasmodium falciparum	IC50	=	150.0	nM	6.82	MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2.	-
Plasmodium falciparum	IC50	=	165.0	nM	6.78	MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2.	-
Plasmodium falciparum	IC50	=	171.0	nM	6.77	MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi...	-
Plasmodium falciparum	EC50	=	194.0	nM	6.71	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	316.1	nM	6.5	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Trypanosoma cruzi	IC50	=	3720.57	nM	5.43	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Leishmania infantum	IC50	=	4320.24	nM	5.36	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
MRC5	IC50	=	7772.26	nM	5.11	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Trypanosoma brucei rhodesiense	IC50	=	11887.95	nM	4.92	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	12219.48	nM	4.91	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-

PubMed	DOI	Target Context	# Activities
20485428	10.1038/nature09099	Plasmodium falciparum	9
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301550	Plasmodium falciparum	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	MRC5	1
20485428	10.1038/nature09099	Raji	1
20485428	10.1038/nature09099	Leishmania major	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
20485428	10.1038/nature09099	HEK293	1
20485428	10.1038/nature09099	Trypanosoma brucei	1

Data from ChEMBL 36 via Core Engine