Compound Detail

CHEMBL454507

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454507
Phase	Preclinical
Structure Type	MOL
InChI Key	QXJNTMSGRQZRFO-PDZHLSQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

649.8

MW (Da)

7.82

ALogP

HBA

HBD

72.4

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.38

Ki 3 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.38	7.38	42.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	6.6	6.6	253.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.52	6.52	300.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.57	5.57	2716.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.34	5.34	4600.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.22	5.22	5983.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.18	5.18	6553.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	42.0	nM	7.38	Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells	19014888
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	253.0	nM	6.6	Inhibition of PDE4D2 by rapid fluorescence based assay	19014888
Sodium-dependent serotonin transporter	Ki	=	300.0	nM	6.52	Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cell...	19014888
Sodium-dependent dopamine transporter	Ki	=	2716.0	nM	5.57	Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells	19014888
Sodium-dependent noradrenaline transporter	Ki	=	4600.0	nM	5.34	Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells	19014888
Sodium-dependent dopamine transporter	IC50	=	5983.0	nM	5.22	Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells	19014888
Sodium-dependent noradrenaline transporter	IC50	=	6553.0	nM	5.18	Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells	19014888

PubMed	DOI	Target Context	# Activities
19014888	10.1016/j.bmc.2008.10.065	Sodium-dependent dopamine transporter	2
19014888	10.1016/j.bmc.2008.10.065	Sodium-dependent serotonin transporter	2
19014888	10.1016/j.bmc.2008.10.065	Sodium-dependent noradrenaline transporter	2
19014888	10.1016/j.bmc.2008.10.065	3',5'-cyclic-AMP phosphodiesterase 4D	1

Data from ChEMBL 36 via Core Engine