Compound Detail

CHEMBL8301

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COc1cc([N+](=O)[O-])c(OC)cc1CC(C)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL8301
Phase	Preclinical
Structure Type	MOL
InChI Key	JQJRESSXOVAECC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.3

MW (Da)

1.50

ALogP

HBA

HBD

87.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.52

Kd 1 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serotonin (5-HT) receptor CHEMBL2094123	Kd	7.07	7.07	85.1	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	6.52	6.52	300.0	2
Serotonin 1 (5-HT1) receptor CHEMBL2095159	Ki	4.85	4.85	14100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin (5-HT) receptor	Kd	=	85.11	nM	7.07	Binding affinity at rat 5-hydroxytryptamine receptor.	7143352
Serotonin 2 (5-HT2) receptor	Ki	=	300.0	nM	6.52	Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece...	3543362
Serotonin 2 (5-HT2) receptor	Ki	=	300.0	nM	6.52	Binding affinity against 5-hydroxytryptamine 2 receptor of rat frontal cortex us...	2308135
Serotonin 1 (5-HT1) receptor	Ki	=	14100.0	nM	4.85	Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta...	3543362

PubMed	DOI	Target Context	# Activities
7143352	10.1021/jm00352a013	Rattus norvegicus	7
3543362	10.1021/jm00384a001	Serotonin 1 (5-HT1) receptor	1
3543362	10.1021/jm00384a001	Serotonin 2 (5-HT2) receptor	1
7143352	10.1021/jm00352a013	Serotonin (5-HT) receptor	1
2308135	10.1021/jm00165a023	Serotonin 2 (5-HT2) receptor	1
9748359	10.1021/jm980144c	Homo sapiens	1
15801832	10.1021/jm0493109	Amine oxidase [flavin-containing] A	1

Data from ChEMBL 36 via Core Engine