Compound Detail

CHEMBL4094573

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O=C(C[C@]1(O)CC[C@@H](Cc2ccccc2)CC1)Nc1ccc2[nH]c(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4094573
Phase	Preclinical
Structure Type	MOL
InChI Key	KNBMOQSAHMMLCJ-MIRVZWSXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

3.61

ALogP

HBA

HBD

95.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, NMDA 2B CHEMBL3442	IC50	9.2	9.2	0.6	1
Glutamate receptor ionotropic, NMDA 2B CHEMBL311	IC50	7.8	7.8	15.8	1

Parameter	Value	Units	Species
CL	34.1	mL.min-1.kg-1	Rattus norvegicus
F	47.4	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, NMDA 2B	IC50	=	0.631	nM	9.2	Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse ...	28754363
Glutamate receptor ionotropic, NMDA 2B	IC50	=	15.85	nM	7.8	Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120...	28754363

PubMed	DOI	Target Context	# Activities
28754363	10.1016/j.bmcl.2017.06.076	Rattus norvegicus	3
28754363	10.1016/j.bmcl.2017.06.076	Glutamate receptor ionotropic, NMDA 2B	2
28754363	10.1016/j.bmcl.2017.06.076	Mus musculus	2
28754363	10.1016/j.bmcl.2017.06.076	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine