Compound Detail

CHEMBL29587

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NC(CCCCP(=O)(O)O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL29587
Phase	Preclinical
Structure Type	MOL
InChI Key	QIOXWRQXHFVNLV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

211.2

MW (Da)

-0.25

ALogP

HBA

HBD

120.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.77

Ki 1 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor CHEMBL1907608	Ki	7.38	7.38	42.0	1
Unchecked CHEMBL612545	IC50	6.77	5.55	170.0	3
Glutamate NMDA receptor CHEMBL1907608	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor	Ki	=	42.0	nM	7.38	Compound was evaluated for its ability to displace [3H]CPP ligand from N-methyl-...	1533680
Unchecked	IC50	=	170.0	nM	6.77	sensitization of CA1 pyramidal neurons to depolarizations by L-AP6 after exposur...	7966155
Unchecked	IC50	=	11000.0	nM	4.96	sensitization of CA1 pyramidal neurons by 2 to depolarizations by L-AP4, L-AP5 a...	7966155
Unchecked	IC50	=	12000.0	nM	4.92	sensitization of CA1 pyramidal neurons by 2 to depolarizations by L-AP4, L-AP5 a...	7966155
Glutamate NMDA receptor	IC50	=	42000.0	nM	4.38	Displacement of [3H]CPP from N-methyl-D-aspartate glutamate receptor in rat brai...	1533422

PubMed	DOI	Target Context	# Activities
7966155	10.1021/jm00049a013	Unchecked	3
1533680	10.1021/jm00087a002	Glutamate NMDA receptor	2
12182877	10.1016/s0960-894x(02)00510-3	Unchecked	1
1533422	10.1021/jm00086a004	Glutamate NMDA receptor	1

Data from ChEMBL 36 via Core Engine