Compound Detail

CHEMBL505431

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COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL505431
Phase	Preclinical
Structure Type	MOL
InChI Key	JTGBYRRUQUQVJF-UFADHCMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

621.8

MW (Da)

6.31

ALogP

HBA

HBD

81.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.7

IC50 3 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	Ki	8.7	8.7	2.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.9	6.9	127.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.81	6.81	156.0	1
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	Ki	6.7	6.7	199.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.02	6.02	957.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.76	5.76	1748.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.61	5.61	2478.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.45	5.45	3556.0	1

Parameter	Value	Units	Species
T1/2	2.565	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3',5'-cyclic-AMP phosphodiesterase 4D	Ki	=	2.0	nM	8.7	Inhibition of human recombinant PDE4D3	19256502
Sodium-dependent serotonin transporter	IC50	=	127.0	nM	6.9	Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 ce...	19256502
Sodium-dependent serotonin transporter	Ki	=	156.0	nM	6.81	Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel...	19256502
3',5'-cyclic-AMP phosphodiesterase 4B	Ki	=	199.0	nM	6.7	Inhibition of human recombinant PDE4B3 assessed as inhibition of cAMP hydrolysis	19256502
Sodium-dependent noradrenaline transporter	IC50	=	957.0	nM	6.02	Displacement of [3H]norepinephrine from human recombinant NET expressed in HEK29...	19256502
Sodium-dependent noradrenaline transporter	Ki	=	1748.0	nM	5.76	Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell...	19256502
Sodium-dependent dopamine transporter	Ki	=	2478.0	nM	5.61	Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cell...	19256502
Sodium-dependent dopamine transporter	IC50	=	3556.0	nM	5.45	Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cell...	19256502

PubMed	DOI	Target Context	# Activities
19256502	10.1021/jm8010993	Mus musculus	5
19256502	10.1021/jm8010993	Sodium-dependent dopamine transporter	2
19256502	10.1021/jm8010993	Sodium-dependent serotonin transporter	2
19256502	10.1021/jm8010993	Sodium-dependent noradrenaline transporter	2
19256502	10.1021/jm8010993	3',5'-cyclic-AMP phosphodiesterase 4D	1
19256502	10.1021/jm8010993	3',5'-cyclic-AMP phosphodiesterase 4B	1
19256502	10.1021/jm8010993	3',5'-cyclic-AMP phosphodiesterase 4A	1
19256502	10.1021/jm8010993	ADMET	1
19256502	10.1021/jm8010993	Liver microsomes	1

Data from ChEMBL 36 via Core Engine