Compound Detail

CHEMBL4529930

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C[C@H](CC[C@@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4529930
Phase	Preclinical
Structure Type	MOL
InChI Key	MEKNEAOCJACXMJ-RFNSQPKESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.7

MW (Da)

6.89

ALogP

HBA

HBD

40.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	EC50	6.57	6.57	270.0	1
Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604	EC50	6.57	6.57	270.0	1

Parameter	Value	Units	Species
CL	88.33	mL.min-1.kg-1	Rattus norvegicus
F	18.0	%	Rattus norvegicus
T1/2	0.84	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B	EC50	=	270.0	nM	6.57	Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably...	31390523
Glutamate NMDA receptor; GRIN1/GRIN2A	EC50	=	270.0	nM	6.57	Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably...	31390523

PubMed	DOI	Target Context	# Activities
31390523	10.1021/acs.jmedchem.9b00591	ADMET	6
31390523	10.1021/acs.jmedchem.9b00591	Glutamate NMDA receptor; GRIN1/GRIN2B	2
31390523	10.1021/acs.jmedchem.9b00591	Glutamate NMDA receptor; GRIN1/GRIN2A	2

Data from ChEMBL 36 via Core Engine