Compound Detail

CHEMBL319756

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CN(C)CCNCc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL319756
Phase	Preclinical
Structure Type	MOL
InChI Key	ABGNTYKAEGHSCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.1

MW (Da)

4.71

ALogP

HBA

HBD

72.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.81

Kd 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.81	7.81	15.5	2
Amyloid-beta precursor protein CHEMBL2487	IC50	5.7	5.69	2000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	15.5	nM	7.81	Inhibitory activity against chloroquine-resistant Plasmodium falciparum FcB1R	11495593
Plasmodium falciparum	IC50	=	15.5	nM	7.81	Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc...	18226428
Amyloid-beta precursor protein	IC50	=	2000.0	nM	5.7	Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhi...	29559198
Amyloid-beta precursor protein	IC50	=	2100.0	nM	5.68	Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhi...	29559198

PubMed	DOI	Target Context	# Activities
29559198	10.1016/j.bmc.2018.03.016	Amyloid-beta precursor protein	4
11495593	10.1021/jm010842o	MRC5	3
11495593	10.1021/jm010842o	ADMET	3
23415087	10.1016/j.bmc.2013.01.033	Heparanase	2
11495593	10.1021/jm010842o	Plasmodium falciparum	1
18226428	10.1016/j.ejmech.2007.11.003	Plasmodium falciparum	1
18226428	10.1016/j.ejmech.2007.11.003	Unchecked	1
29559198	10.1016/j.bmc.2018.03.016	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine