Compound Detail

CHEMBL27130

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CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL27130
Phase	Preclinical
Structure Type	MOL
InChI Key	PIXJURSCCVBKRF-LURJTMIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

228.2

MW (Da)

0.63

ALogP

HBA

HBD

109.6

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C10H16N2O4
MW	228.25
Aromatic Rings	1
Heavy Atoms	16
NP-Likeness	0.17

Activity Summary

EC50 9 meas. best 6.32

Ki 6 meas. best 8.67

IC50 4 meas. best 5.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	Ki	8.67	8.67	2.1	1
Glutamate receptor ionotropic, kainate 5 CHEMBL2675	EC50	6.32	6.32	480.0	1
Glutamate receptor ionotropic, kainate 1 CHEMBL2919	EC50	6.18	6.18	660.0	1
Glutamate receptor 2 CHEMBL3503	Ki	5.78	5.78	1660.0	1
Glutamate receptor ionotropic, AMPA CHEMBL2093871	IC50	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	IC50	5.75	5.195	1800.0	2
Glutamate receptor 3 CHEMBL3504	Ki	5.69	5.69	2040.0	1
Glutamate receptor 4 CHEMBL3505	Ki	5.67	5.67	2140.0	1
Glutamate receptor ionotropic, kainate 3 CHEMBL3744	Ki	5.6	5.6	2530.0	1
Glutamate receptor 1 CHEMBL3753	Ki	5.56	5.56	2780.0	1
Glutamate receptor 4 CHEMBL3190	EC50	5.12	5.12	7600.0	1
Glutamate receptor 3 CHEMBL3595	EC50	5.1	5.1	7900.0	1
Glutamate receptor 1 CHEMBL2009	EC50	4.66	4.66	22000.0	1
Glutamate receptor ionotropic, kainate CHEMBL2094119	IC50	4.64	4.64	23000.0	1
Glutamate receptor ionotropic kainate 2 CHEMBL3395	EC50	4.21	4.21	61000.0	1
Glutamate receptor 1 CHEMBL3753	EC50	4.21	4.21	62000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate receptor ionotropic, kainate 1	Ki	=	2.13	nM	8.67	Displacement of [3H]SYM from rat recombinant GluR5(Q) RNA-edited isoform express...	19588945
Glutamate receptor ionotropic, kainate 5	EC50	=	480.0	nM	6.32	Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic gl...	12672235
Glutamate receptor ionotropic, kainate 1	EC50	=	660.0	nM	6.18	Agonist activity at ConA-treated rat GluR5(Q) RNA-edited isoform expressed in Xe...	19588945
Glutamate receptor 2	Ki	=	1660.0	nM	5.78	Displacement of [3H]AMPA from rat recombinant GluR2(R) RNA-edited flop isoform e...	19588945
Unchecked	IC50	=	1800.0	nM	5.75	Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptosomes	19588945
Glutamate receptor ionotropic, AMPA	IC50	=	1800.0	nM	5.75	Ability to displace [3H]AMPA radioligand at Ionotropic glutamate receptor AMPA i...	12672235
Glutamate receptor 3	Ki	=	2040.0	nM	5.69	Displacement of [3H]AMPA from rat recombinant GluR3 flop isoform expressed in ba...	19588945
Glutamate receptor 4	Ki	=	2140.0	nM	5.67	Displacement of [3H]AMPA from rat recombinant GluR4 flop isoform expressed in ba...	19588945
Glutamate receptor ionotropic, kainate 3	Ki	=	2530.0	nM	5.6	Displacement of [3H]SYM from rat recombinant GluR7A expressed in baculovirus inf...	19588945
Glutamate receptor 1	Ki	=	2780.0	nM	5.56	Displacement of [3H]AMPA from rat recombinant GluR1 flop isoform expressed in ba...	19588945
Glutamate receptor 4	EC50	=	7600.0	nM	5.12	Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic gl...	12672235
Glutamate receptor 3	EC50	=	7900.0	nM	5.1	Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic gl...	12672235
Glutamate receptor 1	EC50	=	22000.0	nM	4.66	Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic gl...	12672235
Glutamate receptor ionotropic, kainate	IC50	=	23000.0	nM	4.64	Ability to displace [3H]-kainic acid radioligand at kainate receptor in rat cort...	12672235
Unchecked	IC50	=	23000.0	nM	4.64	Displacement of [3H]KA from KA receptor in rat cortical synaptosomes	19588945
Glutamate receptor 1	EC50	=	62000.0	nM	4.21	Agonist activity at ConA-treated rat GluR1 flip isoform expressed in Xenopus lae...	19588945
Glutamate receptor ionotropic kainate 2	EC50	=	61000.0	nM	4.21	Electrophysiological data on Xenopus oocytes, expressing heteromeric Ionotropic ...	12672235

Literature References

PubMed	DOI	Target Context	# Activities
19588945	10.1021/jm900565c	Glutamate receptor ionotropic, kainate 1	5
19588945	10.1021/jm900565c	Glutamate receptor 1	5
19588945	10.1021/jm900565c	Glutamate receptor 3	4
19588945	10.1021/jm900565c	Glutamate receptor 4	4
19588945	10.1021/jm900565c	Glutamate receptor 2	3
19588945	10.1021/jm900565c	Unchecked	2
19588945	10.1021/jm900565c	Glutamate receptor ionotropic, kainate 3	2
19588945	10.1021/jm900565c	Glutamate receptor ionotropic, kainate 2	2
12672235	10.1021/jm0204441	Glutamate receptor ionotropic kainate 2	2
19588945	10.1021/jm900565c	Glutamate NMDA receptor	1
12672235	10.1021/jm0204441	Glutamate receptor ionotropic, AMPA	1
19588945	10.1021/jm900565c	Glutamate NMDA receptor; Grin1/Grin2a	1
12672235	10.1021/jm0204441	Glutamate receptor ionotropic, kainate 5	1
12672235	10.1021/jm0204441	Glutamate receptor 4	1
12672235	10.1021/jm0204441	Glutamate receptor 3	1
12672235	10.1021/jm0204441	Glutamate receptor 1	1
12672235	10.1021/jm0204441	Unchecked	1
12672235	10.1021/jm0204441	Glutamate receptor ionotropic, kainate	1

Data from ChEMBL 36 via Core Engine