Compound Detail

CHEMBL3764774

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O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764774
Phase	Preclinical
Structure Type	MOL
InChI Key	RJTCPQUWULEEAK-GEWUYGHSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.6

MW (Da)

3.43

ALogP

HBA

HBD

96.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.7

EC50 1 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	8.77	8.77	1.7	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.7	6.7	200.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.7	5.7	2000.0	1
Beta-2 adrenergic receptor CHEMBL210	IC50	5.66	5.66	2200.0	1
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940	IC50	4.89	4.89	13000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.51	4.51	31000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.02	4.02	96000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	1.7	nM	8.77	Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses...	26709102
Sodium-dependent serotonin transporter	IC50	=	200.0	nM	6.7	Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins foll...	26709102
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2000.0	nM	5.7	Binding affinity to human ERG channel	26709102
Beta-2 adrenergic receptor	IC50	=	2200.0	nM	5.66	Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic rec...	26709102
Voltage-dependent L-type calcium channel subunit alpha-1C	IC50	=	13000.0	nM	4.89	Displacement of [3H]-diltiazem from human Cav1.2 channel	26709102
Cytochrome P450 2D6	IC50	=	31000.0	nM	4.51	Inhibition of CYP2D6 in human liver microsomes assessed as dextraomethorphan O-d...	26709102
Cytochrome P450 3A4	IC50	=	96000.0	nM	4.02	Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hy...	26709102

PubMed	DOI	Target Context	# Activities
26709102	10.1021/acs.jmedchem.5b01372	Beta-3 adrenergic receptor	2
26709102	10.1021/acs.jmedchem.5b01372	Unchecked	2
26709102	10.1021/acs.jmedchem.5b01372	Beta-1 adrenergic receptor	1
26709102	10.1021/acs.jmedchem.5b01372	Beta-2 adrenergic receptor	1
26709102	10.1021/acs.jmedchem.5b01372	Cytochrome P450 2C9	1
26709102	10.1021/acs.jmedchem.5b01372	Cytochrome P450 2D6	1
26709102	10.1021/acs.jmedchem.5b01372	Cytochrome P450 3A4	1
26709102	10.1021/acs.jmedchem.5b01372	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26709102	10.1021/acs.jmedchem.5b01372	Voltage-dependent L-type calcium channel subunit alpha-1C	1
26709102	10.1021/acs.jmedchem.5b01372	Sodium channel protein type 5 subunit alpha	1
26709102	10.1021/acs.jmedchem.5b01372	No relevant target	1
26709102	10.1021/acs.jmedchem.5b01372	Sodium-dependent serotonin transporter	1
26709102	10.1021/acs.jmedchem.5b01372	HepG2	1

Data from ChEMBL 36 via Core Engine