Compound Detail

CHEMBL2112075

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CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2112075
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEBNDUQLNGYBNL-VEIFNGETSA-N
Parent Compound	CHEMBL180672
Active Moiety	CHEMBL180672

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.9

MW (Da)

4.72

ALogP

HBA

HBD

65.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.7

EC50 1 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.7	8.7	2.0	1
Extracellular calcium-sensing receptor CHEMBL1878	IC50	8.52	8.52	3.0	1
Unchecked CHEMBL612545	EC50	7.39	7.39	41.0	1
Unchecked CHEMBL612545	IC50	7.37	7.37	43.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.35	7.35	45.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.7	6.7	200.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.7	6.7	200.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.52	5.52	3000.0	1
Beta-2 adrenergic receptor CHEMBL210	IC50	5.37	5.37	4300.0	1

Parameter	Value	Units	Species
CL	74.0	mL.min-1.g-1	Rattus norvegicus
F	11.0	%	Rattus norvegicus
T1/2	2.0	hr	Rattus norvegicus
Vd	11.0	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	2.0	nM	8.7	Binding affinity to serotonin transporter	19492813
Extracellular calcium-sensing receptor	IC50	=	3.0	nM	8.52	Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0...	19492813
Unchecked	EC50	=	41.0	nM	7.39	Increase in parathyroid hormone release in bovine parathyroid cells	19492813
Unchecked	IC50	=	43.0	nM	7.37	Antagonist activity at human calcium receptor 1 expressed in HEK293 4.0-7 cells ...	19492813
Cytochrome P450 2D6	IC50	=	45.0	nM	7.35	Binding affinity to CYP2D6	19492813
Sodium-dependent dopamine transporter	IC50	=	200.0	nM	6.7	Binding affinity to dopamine transporter	19492813
Sodium-dependent noradrenaline transporter	IC50	=	200.0	nM	6.7	Binding affinity to norepinephrine transporter	19492813
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3000.0	nM	5.52	Binding affinity to human ERG	19492813
Beta-2 adrenergic receptor	IC50	=	4300.0	nM	5.37	Binding affinity to beta2 adrenoceptor	19492813

PubMed	DOI	Target Context	# Activities
19492813	10.1021/jm900364m	Rattus norvegicus	10
19492813	10.1021/jm900364m	Unchecked	2
19492813	10.1021/jm900364m	Sodium-dependent serotonin transporter	1
19492813	10.1021/jm900364m	Extracellular calcium-sensing receptor	1
19492813	10.1021/jm900364m	Cytochrome P450 2D6	1
19492813	10.1021/jm900364m	Sodium-dependent dopamine transporter	1
19492813	10.1021/jm900364m	Sodium-dependent noradrenaline transporter	1
19492813	10.1021/jm900364m	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19492813	10.1021/jm900364m	Beta-2 adrenergic receptor	1
19492813	10.1021/jm900364m	Beta-1 adrenergic receptor	1
19492813	10.1021/jm900364m	Beta-3 adrenergic receptor	1
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine