Compound Detail

CHEMBL5082250

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N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5082250
Phase	Preclinical
Structure Type	MOL
InChI Key	GAESUMXHPCHJKQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

587.8

MW (Da)

7.06

ALogP

HBA

HBD

66.4

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.24

EC50 1 meas. best 7.23

Ki 1 meas. best 8.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	9.24	9.24	0.6	1
Acetylcholinesterase CHEMBL3198	Ki	8.94	8.94	1.2	1
Acetylcholinesterase CHEMBL3198	IC50	8.64	8.64	2.3	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.53	7.53	29.2	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	7.23	7.23	58.6	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.4	6.4	401.7	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.98	5.98	1040.0	1
Cholinesterase CHEMBL2528	IC50	5.66	5.66	2176.0	1

Parameter	Value	Units	Species
CL	26.4	mL.min-1.g-1	Rattus norvegicus
CL	184.1	mL.min-1.g-1	Mus musculus
T1/2	0.875	hr	Rattus norvegicus
T1/2	0.125	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	0.58	nM	9.24	Inhibition of recombinant AChE in human erythrocytes using acetylthiocholine iod...	34922191
Acetylcholinesterase	Ki	=	1.16	nM	8.94	Inhibition of mouse AChE assessed as inhibition constant using acetylthiocholine...	34922191
Acetylcholinesterase	IC50	=	2.29	nM	8.64	Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide a...	34922191
Sodium-dependent serotonin transporter	IC50	=	29.22	nM	7.53	Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-...	34922191
5-hydroxytryptamine receptor 1A	EC50	=	58.6	nM	7.23	Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated fo...	34922191
Sodium-dependent noradrenaline transporter	IC50	=	401.7	nM	6.4	Inhibition of norepinephrine transporter (unknown origin)	34922191
Sodium-dependent dopamine transporter	IC50	=	1040.0	nM	5.98	Inhibition of dopamine transporter (unknown origin)	34922191
Cholinesterase	IC50	=	2176.0	nM	5.66	Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate ...	34922191

PubMed	DOI	Target Context	# Activities
34922191	10.1016/j.ejmech.2021.114045	ADMET	5
34922191	10.1016/j.ejmech.2021.114045	Acetylcholinesterase	3
34922191	10.1016/j.ejmech.2021.114045	Cholinesterase	1
34922191	10.1016/j.ejmech.2021.114045	Unchecked	1
34922191	10.1016/j.ejmech.2021.114045	5-hydroxytryptamine receptor 1A	1
34922191	10.1016/j.ejmech.2021.114045	Sodium-dependent serotonin transporter	1
34922191	10.1016/j.ejmech.2021.114045	Voltage-gated inwardly rectifying potassium channel KCNH2	1
34922191	10.1016/j.ejmech.2021.114045	Sodium-dependent noradrenaline transporter	1
34922191	10.1016/j.ejmech.2021.114045	Sodium-dependent dopamine transporter	1
34922191	10.1016/j.ejmech.2021.114045	5-hydroxytryptamine receptor 1B	1

Data from ChEMBL 36 via Core Engine