Compound Detail

CHEMBL139505

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COc1cccc2c(CCCN3CCN(c4ccccn4)CC3)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL139505
Phase	Preclinical
Structure Type	MOL
InChI Key	XTICRBGKPDRHCR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.5

MW (Da)

4.00

ALogP

HBA

HBD

28.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 9.42

EC50 1 meas. best 8.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.42	8.97	0.4	2
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.42	9.42	0.4	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	8.9	8.9	1.3	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.79	8.79	1.6	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	8.38	8.38	4.2	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.9	7.9	12.6	1
D(2) dopamine receptor CHEMBL339	Ki	6.35	6.35	450.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.08	6.08	833.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.38	nM	9.42	Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem...	11728188
5-hydroxytryptamine receptor 1A	Ki	=	0.38	nM	9.42	Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes...	26081758
5-hydroxytryptamine receptor 1A	EC50	=	1.259	nM	8.9	Agonist activity at human 5-HT1A receptor expressed in CHO cells assessed as inh...	26081758
Alpha-1A adrenergic receptor	Ki	=	1.62	nM	8.79	Binding affinity was determined on human cloned Alpha-1A adrenoceptor	11728188
5-hydroxytryptamine receptor 1A	Ki	=	3.0	nM	8.52	Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in ...	11728188
Alpha-1B adrenergic receptor	Ki	=	4.21	nM	8.38	Binding affinity was determined on human cloned alpha-1B adrenergic receptor	11728188
Alpha-1D adrenergic receptor	Ki	=	12.57	nM	7.9	Binding affinity towarda alpha-1D adrenergic receptor	11728188
D(2) dopamine receptor	Ki	=	450.0	nM	6.35	Binding affinity towards dopamine receptor D2 in rat striatal membranes	11728188
Adrenergic receptor alpha-1	Ki	=	833.0	nM	6.08	Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes	11728188

PubMed	DOI	Target Context	# Activities
26081758	10.1016/j.bmc.2015.05.042	5-hydroxytryptamine receptor 1A	7
11728188	10.1021/jm010866v	5-hydroxytryptamine receptor 1A	4
11728188	10.1021/jm010866v	Unchecked	3
11728188	10.1021/jm010866v	D(2) dopamine receptor	1
11728188	10.1021/jm010866v	Adrenergic receptor alpha-1	1
11728188	10.1021/jm010866v	No relevant target	1
11728188	10.1021/jm010866v	Alpha-1A adrenergic receptor	1
11728188	10.1021/jm010866v	Alpha-1B adrenergic receptor	1
11728188	10.1021/jm010866v	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine