Compound Detail

CHEMBL104229

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C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3[nH]ccc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104229
Phase	Preclinical
Structure Type	MOL
InChI Key	RTLZRRBLSUHEBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

4.21

ALogP

HBA

HBD

56.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.05

IC50 2 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	9.05	9.05	0.9	1
Adrenergic receptor alpha-1 CHEMBL2094251	Ki	9.0	9.0	1.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.84	8.84	1.5	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.82	7.79	1.5	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.96	7.96	10.9	2
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	7.92	7.665	12.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	Ki	=	0.9	nM	9.05	In vitro binding affinity towards Alpha-1 adrenergic receptor was determined by ...	11814784
Adrenergic receptor alpha-1	Ki	=	1.0	nM	9.0	Inhibition constant against alpha adrenergic receptor	16220969
Sodium-dependent serotonin transporter	Ki	=	1.46	nM	8.84	Affinity for RB Serotonin transporter was determined in vitro by incubating comp...	11814784
Sodium-dependent serotonin transporter	Ki	=	1.5	nM	8.82	Inhibition constant against serotonin transporter	16220969
5-hydroxytryptamine receptor 1A	Ki	=	10.9	nM	7.96	In vitro binding affinity towards Human 5-hydroxytryptamine 1A receptor by the d...	11814784
5-hydroxytryptamine receptor 1A	Ki	=	10.9	nM	7.96	Inhibition constant against 5-hydroxytryptamine 1A receptor	16220969
5-hydroxytryptamine receptor 1A	IC50	=	12.0	nM	7.92	Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro	11814784
5-hydroxytryptamine receptor 1A	IC50	=	38.9	nM	7.41	Antagonism of 5-hydroxytryptamine 1A receptor was determined in vitro using a [3...	11814784
Sodium-dependent serotonin transporter	Ki	=	175.0	nM	6.76	Affinity for HC Serotonin transporter determined in vitro by incubating compound...	11814784

PubMed	DOI	Target Context	# Activities
11814784	10.1016/s0960-894x(01)00746-6	5-hydroxytryptamine receptor 1A	5
11814784	10.1016/s0960-894x(01)00746-6	Sodium-dependent serotonin transporter	2
11814784	10.1016/s0960-894x(01)00746-6	Adrenergic receptor alpha-1	1
16220969	10.1021/jm058225d	Sodium-dependent serotonin transporter	1
16220969	10.1021/jm058225d	5-hydroxytryptamine receptor 1A	1
16220969	10.1021/jm058225d	Adrenergic receptor alpha-1	1

Data from ChEMBL 36 via Core Engine