Compound Detail

CHEMBL2414171

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C[C@@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2414171
Phase	Preclinical
Structure Type	MOL
InChI Key	CFPONYZAVITLFJ-QDPGVEIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

5.04

ALogP

HBA

HBD

52.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	5.11	5.11	7762.5	1
GABA transporter 4 CHEMBL3699	IC50	4.66	4.66	21877.6	1
GABA transporter 3 CHEMBL5205	IC50	4.31	4.31	48977.9	1
Unchecked CHEMBL612545	IC50	4.05	4.05	89125.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium- and chloride-dependent GABA transporter 1	IC50	=	7762.47	nM	5.11	Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 c...	23859778
GABA transporter 4	IC50	=	21877.62	nM	4.66	Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 c...	23859778
GABA transporter 3	IC50	=	48977.88	nM	4.31	Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 c...	23859778
Unchecked	IC50	=	89125.09	nM	4.05	Inhibition of mouse GAT4-mediated [3H]GABA uptake stably transfected in HEK293 c...	23859778

PubMed	DOI	Target Context	# Activities
23859778	10.1016/j.bmc.2013.06.038	Sodium- and chloride-dependent GABA transporter 1	2
23859778	10.1016/j.bmc.2013.06.038	Unchecked	1
23859778	10.1016/j.bmc.2013.06.038	GABA transporter 4	1
23859778	10.1016/j.bmc.2013.06.038	GABA transporter 3	1

Data from ChEMBL 36 via Core Engine