Compound Detail

CHEMBL444851

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C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL444851
Phase	Preclinical
Structure Type	MOL
InChI Key	PTGXAUBQBSGPKF-SPYBWZPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

3.43

ALogP

HBA

HBD

52.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666	IC50	6.75	6.75	180.0	1
Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680	IC50	4.5	4.5	32000.0	1
Glutamate NMDA receptor; Grin1/Grin2c CHEMBL2096911	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor; Grin1/Grin2b	IC50	=	180.0	nM	6.75	Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/...	9719603
Glutamate NMDA receptor; Grin1/Grin2a	IC50	=	32000.0	nM	4.5	Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A N...	9719603
Glutamate NMDA receptor; Grin1/Grin2c	IC50	=	42000.0	nM	4.38	Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/...	9719603

PubMed	DOI	Target Context	# Activities
9719603	10.1021/jm980235+	Glutamate NMDA receptor; Grin1/Grin2a	1
9719603	10.1021/jm980235+	Glutamate NMDA receptor; Grin1/Grin2b	1
9719603	10.1021/jm980235+	Glutamate NMDA receptor; Grin1/Grin2c	1

Data from ChEMBL 36 via Core Engine