Compound Detail

CHEMBL2431120

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COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431120
Phase	Preclinical
Structure Type	MOL
InChI Key	SWEOAXMICIJCQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

3.86

ALogP

HBA

HBD

60.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 6.4

EC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.4	6.4	400.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.39	6.39	410.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.03	6.03	930.0	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	6.0	6.0	1000.0	1
Histamine H1 receptor CHEMBL231	Ki	5.85	5.85	1420.0	1
Mu-type opioid receptor CHEMBL233	Ki	5.81	5.81	1540.0	1
Neurotensin receptor type 1 CHEMBL4123	EC50	5.7	5.6025	2000.0	4
Translocator protein CHEMBL5742	Ki	5.59	5.59	2540.0	1

Parameter	Value	Units	Species
AUC	1223.0	ng.hr.mL-1	Mus musculus
CL	81.0	mL.min-1.kg-1	Mus musculus
Cmax	1814.46	nM	Mus musculus
T1/2	2.58	hr	Mus musculus
T1/2	1.93	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	400.0	nM	6.4	Binding affinity to 5-HT1A receptor (unknown origin)	24611085
Sigma non-opioid intracellular receptor 1	Ki	=	410.0	nM	6.39	Binding affinity to sigma-1 receptor (unknown origin)	24611085
5-hydroxytryptamine receptor 7	Ki	=	930.0	nM	6.03	Binding affinity to 5-HT7 receptor (unknown origin)	24611085
5-hydroxytryptamine receptor 3A	Ki	=	1000.0	nM	6.0	Binding affinity to 5-HT3 receptor (unknown origin)	24611085
Histamine H1 receptor	Ki	=	1420.0	nM	5.85	Binding affinity to histamine H1 receptor (unknown origin)	24611085
Mu-type opioid receptor	Ki	=	1540.0	nM	5.81	Binding affinity to mu opioid receptor (unknown origin)	24611085
Neurotensin receptor type 1	EC50	=	2000.0	nM	5.7	Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpres...	24611085
Neurotensin receptor type 1	EC50	=	2000.0	nM	5.7	Agonist activity at NTSR1 (unknown origin) expressed in CHO cells assessed as po...	24997685
Translocator protein	Ki	=	2540.0	nM	5.59	Binding affinity to PBR receptor (unknown origin)	24611085
Neurotensin receptor type 1	EC50	=	2870.0	nM	5.54	Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in ...	31390201
Neurotensin receptor type 1	EC50	=	3410.0	nM	5.47	Agonist activity at NTR1 (unknown origin) expressed in CHOK1 cells by beta-arres...	24611085

PubMed	DOI	Target Context	# Activities
24611085	10.1021/ml400176n	Neurotensin receptor type 1	6
24611085	10.1021/ml400176n	Mus musculus	6
24611085	10.1021/ml400176n	Plasma	6
24611085	10.1021/ml400176n	ADMET	5
24611085	10.1021/ml400176n	No relevant target	4
31390201	10.1021/acs.jmedchem.9b00340	Neurotensin receptor type 1	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	3
24611085	10.1021/ml400176n	Unchecked	2
24997685	10.1016/j.bmcl.2014.06.033	Neurotensin receptor type 1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
24611085	10.1021/ml400176n	Nucleic Acid	2
24611085	10.1021/ml400176n	Sigma non-opioid intracellular receptor 1	2
24611085	10.1021/ml400176n	Mu-type opioid receptor	2
24611085	10.1021/ml400176n	Brain	2
24611085	10.1021/ml400176n	Translocator protein	1
24611085	10.1021/ml400176n	Histamine H1 receptor	1
24611085	10.1021/ml400176n	Liver microsomes	1
24611085	10.1021/ml400176n	5-hydroxytryptamine receptor 3A	1
24611085	10.1021/ml400176n	5-hydroxytryptamine receptor 7	1
24611085	10.1021/ml400176n	Mycobacterium tuberculosis	1

Data from ChEMBL 36 via Core Engine