Compound Detail

CHEMBL44789

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Nc1ccnc2cc(Cl)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL44789
Phase	Preclinical
Structure Type	MOL
InChI Key	NDRZSRWMMUGOBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

178.6

MW (Da)

2.47

ALogP

HBA

HBD

38.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.0

EC50 5 meas. best 7.24

Kd 1 meas. best 3.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.24	6.81	57.6	2
Plasmodium falciparum CHEMBL364	IC50	6.0	5.6525	1000.0	4
HT-22 CHEMBL614316	EC50	4.88	4.88	13280.0	1
Histidine-rich protein PFHRP-II CHEMBL1923	IC50	4.8	4.8	16000.0	1
Nuclear receptor subfamily 4 group A member 2 CHEMBL5002	EC50	3.59	3.59	259000.0	1
Son of sevenless homolog 2 CHEMBL4524041	Kd	3.48	3.48	330000.0	1

Parameter	Value	Units	Species
Ka	52000.0	M-1	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	57.6	nM	7.24	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	415.0	nM	6.38	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	IC50	=	1000.0	nM	6.0	Parasite growth in chloroquine-sensitive Plasmodium falciparum K1	10579825
Plasmodium falciparum	IC50	=	1700.0	nM	5.77	Parasite growth in chloroquine-sensitive Plasmodium falciparum NF54	10579825
Plasmodium falciparum	IC50	=	3800.0	nM	5.42	In vitro antiplasmodial activity against Plasmodium falciparum D10	10649984
Plasmodium falciparum	IC50	=	3800.0	nM	5.42	Antimalarial activity against CQ-sensitive Plasmodium falciparum D10 infected in...	27299916
HT-22	EC50	=	13280.0	nM	4.88	Cytotoxicity against mouse HT22 cells after 24 hrs by MTT assay	24602904
Histidine-rich protein PFHRP-II	IC50	=	16000.0	nM	4.8	Inhibition of hematin polymerization	10579825
Nuclear receptor subfamily 4 group A member 2	EC50	=	259000.0	nM	3.59	Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-exp...	33629841
Son of sevenless homolog 2	Kd	=	330000.0	nM	3.48	Binding affinity to biotinylated SOS2 (unknown origin) by surface plasmon resona...	38156904

PubMed	DOI	Target Context	# Activities
20797807	10.1016/j.ejmech.2010.07.054	Major prion protein	5
38039505	10.1021/acs.jmedchem.3c00877	Fermitin family homolog 1	2
10579825	10.1021/jm9902180	Plasmodium falciparum	2
33629841	10.1021/acs.jmedchem.0c01779	Nuclear receptor subfamily 4 group A member 2	2
38039505	10.1021/acs.jmedchem.3c00877	Fermitin family homolog 2	2
24602904	10.1016/j.bmcl.2014.02.006	HT-22	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Unchecked	1
27299916	10.1021/acs.jmedchem.6b00719	Ferriprotoporphyrin IX	1
27299916	10.1021/acs.jmedchem.6b00719	Plasmodium falciparum	1
23669191	10.1016/j.bmc.2013.04.040	Ferriprotoporphyrin IX	1
23669191	10.1016/j.bmc.2013.04.040	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1
10579825	10.1021/jm9902180	ADMET	1
19188070	10.1016/j.bmc.2009.01.013	Mycobacterium tuberculosis	1
17417831	10.1021/jm061446e	Unchecked	1
10649984	10.1021/jm990437l	Plasmodium falciparum	1
10649984	10.1021/jm990437l	Histidine-rich protein PFHRP-II	1
10649984	10.1021/jm990437l	Ferriprotoporphyrin IX	1
12729643	10.1016/s0960-894x(03)00237-3	Inosine-5'-monophosphate dehydrogenase (IMPDH)	1

Data from ChEMBL 36 via Core Engine