Compound Detail

CHEMBL378900

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N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL378900
Phase	Preclinical
Structure Type	MOL
InChI Key	VEHIZKIENTWGCN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

801.1

MW (Da)

6.62

ALogP

HBA

HBD

191.6

PSA (Å²)

0.02

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 6.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.65	6.59	224.0	2
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	6.3	6.15	500.0	2
Trypanosoma brucei brucei CHEMBL612851	IC50	6.21	6.21	620.0	1
Trypanothione reductase CHEMBL5131	IC50	6.02	6.02	950.0	1
Calu-6 CHEMBL614535	IC50	5.8	5.8	1600.0	1
MCF7 CHEMBL387	IC50	5.6	5.415	2500.0	2
K562 CHEMBL385	IC50	5.37	5.37	4300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.3	5.13	5000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	224.0	nM	6.65	Antiplasmodial activity against asexual intraerythrocytic ring stage of antifola...	25684422
Plasmodium falciparum	IC50	=	298.0	nM	6.53	Antiplasmodial activity against asexual intraerythrocytic ring stage of chloroqu...	25684422
Lysine-specific histone demethylase 1A	IC50	=	500.0	nM	6.3	Inhibition of full length N-terminal 6x His-tagged human LSD1 expressed in Esche...	22975593
Trypanosoma brucei brucei	IC50	=	620.0	nM	6.21	Antitrypanosomal activity against Trypanosoma brucei brucei	16616495
Trypanothione reductase	IC50	=	950.0	nM	6.02	Inhibition of Trypanosoma cruzi TR	16616495
Lysine-specific histone demethylase 1A	IC50	=	1000.0	nM	6.0	Inhibition of LSD1	21955276
Calu-6	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human Calu6 cells after 72 hrs by MTS assay	29459279
MCF7	IC50	=	2500.0	nM	5.6	Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay	29459279
K562	IC50	=	4300.0	nM	5.37	Antiproliferative activity against human K562 cells after 72 hrs by MTS assay	29459279
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Cytotoxicity against human Calu6 cells assessed as cell viability incubated for ...	25580204
MCF7	IC50	=	5900.0	nM	5.23	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	24883177
NON-PROTEIN TARGET	IC50	=	10900.0	nM	4.96	Cytotoxicity against human Calu6 cells assessed as cell viability after 72 hrs b...	24883177

PubMed	DOI	Target Context	# Activities
22876979	10.1021/jm3002845	Lysine-specific histone demethylase 1A	8
19534534	10.1021/jm900187v	RKO	3
29459279	10.1016/j.ejmech.2018.01.098	K562	2
29459279	10.1016/j.ejmech.2018.01.098	Calu-6	2
25684422	10.1016/j.bmc.2015.01.036	Plasmodium falciparum	2
24883177	10.1021/ml4002997	Lysine-specific histone demethylase 1A	1
29459279	10.1016/j.ejmech.2018.01.098	Lysine-specific histone demethylase 1A	1
29459279	10.1016/j.ejmech.2018.01.098	MCF7	1
25580204	10.1039/c4md00283k	LSD1/CoREST complex	1
25580204	10.1039/c4md00283k	PC-3	1
25580204	10.1039/c4md00283k	NON-PROTEIN TARGET	1
-	10.1039/C1MD00199J	Lysine-specific histone demethylase 1A	1
23293738	10.1039/c1md00220a	Lysine-specific histone demethylase 1A	1
16616495	10.1016/j.bmcl.2006.03.048	Trypanothione reductase	1
24883177	10.1021/ml4002997	MCF7	1
24883177	10.1021/ml4002997	NON-PROTEIN TARGET	1
22975593	10.1016/j.ejmech.2012.08.010	Lysine-specific histone demethylase 1A	1
21955276	10.1021/jm201048w	Lysine-specific histone demethylase 1A	1
19534534	10.1021/jm900187v	Lysine-specific histone demethylase 1A	1
16616495	10.1016/j.bmcl.2006.03.048	Trypanosoma brucei brucei	1

Data from ChEMBL 36 via Core Engine