Compound Detail

CHEMBL4850904

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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850904
Phase	Preclinical
Structure Type	MOL
InChI Key	OVJKTOJIQGHSQP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.3

MW (Da)

2.32

ALogP

HBA

HBD

66.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cryptosporidium parvum CHEMBL612855	EC50	6.77	6.77	170.0	3
Cryptosporidium hominis CHEMBL613353	EC50	6.7	6.7	200.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	EC50	5.11	5.11	7700.0	1
Beta-2 adrenergic receptor CHEMBL210	EC50	4.92	4.92	12000.0	1

Parameter	Value	Units	Species
AUC	50000.0	ng.hr.mL-1	Mus musculus
AUC	55000.0	ng.hr.mL-1	Mus musculus
AUC	5200.0	ng.hr.mL-1	Mus musculus
AUC	240000.0	ng.hr.mL-1	Mus musculus
AUC	3387.0	ng.hr.mL-1	Mus musculus
AUC	3013.0	hr.ng/g	Mus musculus
CL	0.3167	mL.min-1.kg-1	Mus musculus
CL	0.7	mL.min-1.kg-1	Mus musculus
CL	85.2	mL.min-1.g-1	Mus musculus
CL	5.8	mL.min-1.g-1	Mus musculus
Cmax	43449.37	nM	Mus musculus
Cmax	38337.68	nM	Mus musculus
Cmax	3833.77	nM	Mus musculus
Cmax	92010.43	nM	Mus musculus
Cmax	1359.71	nM	Mus musculus
Cmax	317.0	ng/g	Mus musculus
F	1.0	%	Mus musculus
T1/2	0.5	hr	Homo sapiens
T1/2	0.5	hr	Mus musculus
T1/2	2.2	hr	Mus musculus
T1/2	5.4	hr	Mus musculus
T1/2	1.383	hr	Mus musculus
T1/2	2.0	hr	Mus musculus
Tmax	1.0	hr	Mus musculus
Tmax	1.0	hr	Mus musculus
Vd	0.062	L.kg-1	Mus musculus
Vd	0.13	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cryptosporidium parvum	EC50	=	170.0	nM	6.77	Anti-cryptosporidial activity against Cryptosporidium parvum infected in HCT-8 c...	34342443
Cryptosporidium parvum	EC50	=	170.0	nM	6.77	Antiparasitic activity against Cryptosporidium parvum assessed as reduction in p...	37148788
Cryptosporidium parvum	EC50	=	170.0	nM	6.77	Antiparasitic activity against Cryptosporidium parvum infected in human HCT-8 ce...	37267631
Cryptosporidium hominis	EC50	=	200.0	nM	6.7	Anti-cryptosporidial activity against Cryptosporidium hominis infected in HCT-8 ...	34342443
Voltage-gated inwardly rectifying potassium channel KCNH2	EC50	=	7700.0	nM	5.11	Antagonist activity at human ERG	34342443
Beta-2 adrenergic receptor	EC50	=	12000.0	nM	4.92	Antagonist activity at ADRB2 (unknown origin)	34342443

PubMed	DOI	Target Context	# Activities
34342443	10.1021/acs.jmedchem.1c01136	ADMET	20
37267631	10.1021/acs.jmedchem.3c00110	ADMET	12
34342443	10.1021/acs.jmedchem.1c01136	Voltage-gated inwardly rectifying potassium channel KCNH2	6
34342443	10.1021/acs.jmedchem.1c01136	Cryptosporidium parvum	5
34342443	10.1021/acs.jmedchem.1c01136	Beta-2 adrenergic receptor	2
37148788	10.1016/j.bmc.2023.117295	No relevant target	2
34342443	10.1021/acs.jmedchem.1c01136	Cytochrome P450 2C9	1
34342443	10.1021/acs.jmedchem.1c01136	Cytochrome P450 2C19	1
34342443	10.1021/acs.jmedchem.1c01136	No relevant target	1
34342443	10.1021/acs.jmedchem.1c01136	Cryptosporidium hominis	1
34342443	10.1021/acs.jmedchem.1c01136	HCT-8	1
37148788	10.1016/j.bmc.2023.117295	Cryptosporidium parvum	1
37148788	10.1016/j.bmc.2023.117295	Voltage-gated inwardly rectifying potassium channel KCNH2	1
37148788	10.1016/j.bmc.2023.117295	HCT-8	1
37267631	10.1021/acs.jmedchem.3c00110	Cryptosporidium parvum	1
37267631	10.1021/acs.jmedchem.3c00110	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine