Compound Detail

CHEMBL3407785

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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3407785
Phase	Preclinical
Structure Type	MOL
InChI Key	KZZIQBCUVRUILN-AQPYCOETSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.4

MW (Da)

1.12

ALogP

HBA

HBD

125.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.04

IC50 4 meas. best 6.64

Ki 1 meas. best 9.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	9.36	9.36	0.4	1
Sodium-dependent dopamine transporter CHEMBL238	EC50	8.04	7.05	9.1	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.64	6.64	229.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	EC50	6.17	6.17	670.0	1
Sodium-dependent dopamine transporter CHEMBL2799	EC50	5.96	5.96	1100.0	1
Sodium-dependent dopamine transporter CHEMBL2799	IC50	5.49	5.49	3260.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.21	5.21	6110.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.13	5.13	7400.0	1

Parameter	Value	Units	Species
Fu	0.0267	-	Homo sapiens
Fu	0.0404	-	Rattus norvegicus
Fu	0.0275	-	Mus musculus
T1/2	8.0	hr	-
T1/2	8.0	hr	-
T1/2	3.417	hr	Homo sapiens
T1/2	1.517	hr	Rattus norvegicus
T1/2	1.6	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	0.44	nM	9.36	Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp...	25422861
Sodium-dependent dopamine transporter	EC50	=	9.1	nM	8.04	Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 c...	28319392
Sodium-dependent dopamine transporter	IC50	=	229.0	nM	6.64	Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed ...	28319392
Sodium-dependent noradrenaline transporter	EC50	=	670.0	nM	6.17	Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 c...	28319392
Sodium-dependent dopamine transporter	EC50	=	870.0	nM	6.06	Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 c...	28319392
Sodium-dependent dopamine transporter	EC50	=	1100.0	nM	5.96	Enhancing of [125I]RTI-55 binding to mouse DAT expressed in HEK293 cells preincu...	28319392
Sodium-dependent dopamine transporter	IC50	=	3260.0	nM	5.49	Inhibition of mouse DAT expressed in HEK293 cells assessed as reduction in [3H]-...	28319392
Sodium-dependent noradrenaline transporter	IC50	=	6110.0	nM	5.21	Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed ...	28319392
Cytochrome P450 2D6	IC50	=	7400.0	nM	5.13	Inhibition of CYP2D6 in human microsomes preincubated for 5 mins before substrat...	25422861

PubMed	DOI	Target Context	# Activities
28319392	10.1021/acs.jmedchem.7b00141	Sodium-dependent dopamine transporter	8
28319392	10.1021/acs.jmedchem.7b00141	Sodium-dependent serotonin transporter	5
28319392	10.1021/acs.jmedchem.7b00141	Sodium-dependent noradrenaline transporter	5
25422861	10.1021/jm501021n	Mus musculus	3
25422861	10.1021/jm501021n	Liver microsome	3
25422861	10.1021/jm501021n	Plasma	3
25422861	10.1021/jm501021n	Adenosine receptor A2a	2
25422861	10.1021/jm501021n	Cytochrome P450 3A4	2
25422861	10.1021/jm501021n	Cytochrome P450 2D6	2
25422861	10.1021/jm501021n	Cytochrome P450 2C19	2
25422861	10.1021/jm501021n	Cytochrome P450 2C9	2
25422861	10.1021/jm501021n	Cytochrome P450 1A2	2
25422861	10.1021/jm501021n	ADMET	2
25422861	10.1021/jm501021n	Liver	1
25422861	10.1021/jm501021n	No relevant target	1
25422861	10.1021/jm501021n	Adenosine receptor A3	1
25422861	10.1021/jm501021n	Adenosine receptor A1	1
28319392	10.1021/acs.jmedchem.7b00141	Unchecked	1

Data from ChEMBL 36 via Core Engine