Compound Detail

CHEMBL3359320

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CCC(C)NCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359320
Phase	Preclinical
Structure Type	MOL
InChI Key	CRSBMRJNJIXPFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.3

MW (Da)

4.85

ALogP

HBA

HBD

37.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.52	6.16	300.0	3
Candida albicans CHEMBL366	IC50	6.31	5.965	491.0	2
L6 CHEMBL614793	IC50	6.01	6.01	975.0	1
Plasmodium falciparum CHEMBL364	IC50	5.81	5.81	1556.0	1
Plasma membrane ATPase 1 CHEMBL5291521	IC50	5.7	5.4167	2000.0	3
Saccharomyces cerevisiae CHEMBL361	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of mammalia H+ ATPase assessed as ATP hydrolysis incubated for 30 min...	28893470
Candida albicans	IC50	=	491.0	nM	6.31	Antifungal activity against Candida albicans assessed as reduction in intracellu...	28893470
L6	IC50	=	975.0	nM	6.01	Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay	27312008
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of mammalia NA+/K+ ATPase assessed as ATP hydrolysis incubated for 30...	28893470
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of Candida albicans H+ ATPase assessed as ATP hydrolysis incubated fo...	28893470
Plasmodium falciparum	IC50	=	1556.0	nM	5.81	Antimalarial activity against Plasmodium falciparum NF54 infected in human eryth...	27312008
Plasma membrane ATPase 1	IC50	=	2000.0	nM	5.7	Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hy...	28893470
Saccharomyces cerevisiae	IC50	=	2100.0	nM	5.68	Antifungal activity against Saccharomyces cerevisiae assessed as inhibition of e...	28893470
Candida albicans	IC50	=	2400.0	nM	5.62	Antifungal activity against Candida albicans assessed as inhibition of extracell...	28893470
Plasma membrane ATPase 1	IC50	=	4500.0	nM	5.35	Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase...	28893470
Plasma membrane ATPase 1	IC50	=	6300.0	nM	5.2	Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase...	28893470

PubMed	DOI	Target Context	# Activities
25453797	10.1016/j.bmcl.2014.10.039	Pseudomonas aeruginosa	20
28893470	10.1016/j.bmcl.2017.08.067	Candida albicans	5
28893470	10.1016/j.bmcl.2017.08.067	Nakaseomyces glabratus	5
28893470	10.1016/j.bmcl.2017.08.067	Plasma membrane ATPase 1	4
25453797	10.1016/j.bmcl.2014.10.039	ADMET	4
28893470	10.1016/j.bmcl.2017.08.067	Saccharomyces cerevisiae	3
28893470	10.1016/j.bmcl.2017.08.067	Unchecked	3
25453797	10.1016/j.bmcl.2014.10.039	Escherichia coli	2
-	10.6019/CHEMBL4513161	Pseudomonas aeruginosa	2
28893470	10.1016/j.bmcl.2017.08.067	Pichia kudriavzevii	2
25453797	10.1016/j.bmcl.2014.10.039	Porphyromonas gingivalis	2
25453797	10.1016/j.bmcl.2014.10.039	Staphylococcus epidermidis	2
25453797	10.1016/j.bmcl.2014.10.039	Staphylococcus aureus	2
27312008	10.1021/acs.jmedchem.6b00591	Plasmodium falciparum	1
-	10.6019/CHEMBL4513161	Cryptococcus neoformans	1
-	10.6019/CHEMBL4513161	Escherichia coli	1
-	10.6019/CHEMBL4513161	Klebsiella pneumoniae	1
27312008	10.1021/acs.jmedchem.6b00591	L6	1
-	10.6019/CHEMBL4513161	Acinetobacter baumannii	1
-	10.6019/CHEMBL4513161	HEK293	1

Data from ChEMBL 36 via Core Engine