Compound Detail

CHEMBL315874

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Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL315874
Phase	Preclinical
Structure Type	MOL
InChI Key	PBNJEFLDXFIGNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.7

MW (Da)

6.48

ALogP

HBA

HBD

33.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	7.46	7.46	35.0	2
Plasmodium falciparum CHEMBL364	IC50	6.8	6.8	160.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	6.1	6.1	800.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.89	5.89	1300.0	1
Leishmania donovani CHEMBL367	IC50	5.42	5.42	3770.0	2
Cytochrome P450 1A2 CHEMBL3356	IC50	5.16	5.16	7000.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.76	4.76	17330.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	35.0	nM	7.46	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig...	30006174
Trypanosoma cruzi	IC50	=	35.0	nM	7.46	Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes infec...	30615444
Plasmodium falciparum	IC50	=	160.0	nM	6.8	Antiprotozoal activity against erythrocytic stage of chloroquine and pyrimethami...	30006174
Plasmodium falciparum	IC50	=	160.0	nM	6.8	Antiprotozoal activity against erythrocytic stage of Plasmodium falciparum K1 af...	30615444
Cytochrome P450 3A4	IC50	=	800.0	nM	6.1	Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assa...	30615444
Cytochrome P450 2D6	IC50	=	1300.0	nM	5.89	Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assa...	30615444
Leishmania donovani	IC50	=	3770.0	nM	5.42	Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amast...	30006174
Leishmania donovani	IC50	=	3770.0	nM	5.42	Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig...	30615444
Cytochrome P450 1A2	IC50	=	7000.0	nM	5.16	Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assa...	30615444
Trypanosoma brucei rhodesiense	IC50	=	17330.0	nM	4.76	Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti...	30006174
Trypanosoma brucei rhodesiense	IC50	=	17330.0	nM	4.76	Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti...	30615444

PubMed	DOI	Target Context	# Activities
7473549	10.1021/jm00021a011	Candida	8
7473549	10.1021/jm00021a011	Candida albicans	8
16078834	10.1021/jm048997u	Candida albicans	4
7473549	10.1021/jm00021a011	Oryctolagus cuniculus	3
30615444	10.1021/acs.jmedchem.8b01464	Unchecked	3
30006174	10.1016/j.ejmech.2018.06.063	Unchecked	3
30615444	10.1021/acs.jmedchem.8b01464	Cytochrome P450 1A2	2
30615444	10.1021/acs.jmedchem.8b01464	Cytochrome P450 2D6	1
30615444	10.1021/acs.jmedchem.8b01464	Cytochrome P450 3A4	1
30615444	10.1021/acs.jmedchem.8b01464	L6	1
30615444	10.1021/acs.jmedchem.8b01464	Plasmodium falciparum	1
30615444	10.1021/acs.jmedchem.8b01464	Trypanosoma brucei rhodesiense	1
30615444	10.1021/acs.jmedchem.8b01464	Trypanosoma cruzi	1
30615444	10.1021/acs.jmedchem.8b01464	Leishmania donovani	1
30006174	10.1016/j.ejmech.2018.06.063	Sterol 14-alpha demethylase	1
30006174	10.1016/j.ejmech.2018.06.063	L6	1
30006174	10.1016/j.ejmech.2018.06.063	Plasmodium falciparum	1
30006174	10.1016/j.ejmech.2018.06.063	Leishmania donovani	1
30006174	10.1016/j.ejmech.2018.06.063	Trypanosoma brucei rhodesiense	1
30006174	10.1016/j.ejmech.2018.06.063	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine