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Compound Detail

CHEMBL39338

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N[C@@H](C[C@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39338
Phase Preclinical
Structure Type MOL
InChI Key DWLOVDOPFJPWNE-HKUYNNGSSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.49
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO4
MW 355.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.41

Activity Summary

IC50 10 meas. best 6.4
Ki 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 IC50 6.4 5.0 400.0 3
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 IC50 5.47 5.47 3380.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.105 3380.0 2
Metabotropic glutamate receptor
CHEMBL2111335
 IC50 5.39 5.39 4100.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 4.52 4.52 30000.0 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 4.52 4.52 30000.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 IC50 = 400.0 nM 6.4 Inhibitory activity against human Metabotropic glutamate receptor 2 10229625
Unchecked IC50 = 3380.0 nM 5.47 Inhibitory activity towards group 2 metabotropic glutamate receptor by displacem... 9871538
Glutamate receptor ionotropic, kainate 3 IC50 = 3380.0 nM 5.47 Binding affinity against Ionotropic glutamate receptor using ACPD sensitive [3H]... 9871538
Metabotropic glutamate receptor IC50 = 4100.0 nM 5.39 Compound was tested for its ability to displace metabotropic glutamate binding t... 8632404
Unchecked IC50 = 18100.0 nM 4.74 Compound was evaluated for its ability to reverse ACPD-induced inhibition of for... 8632404
Metabotropic glutamate receptor 3 IC50 = 30000.0 nM 4.52 Tested for agonist activity in non-neuronal cells (RGT) expressing human Metabot... 9871538
Metabotropic glutamate receptor 3 IC50 = 30000.0 nM 4.52 In vitro antagonist activity at recombinant human Metabotropic glutamate recepto... 9873471
Metabotropic glutamate receptor 3 Ki = 30000.0 nM 4.52 Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3). 10893301
Metabotropic glutamate receptor 2 IC50 = 50000.0 nM 4.3 Tested for agonist activity in non-neuronal cells (RGT) expressing human Metabot... 9871538
Metabotropic glutamate receptor 2 IC50 = 50000.0 nM 4.3 In vitro antagonist activity at recombinant human Metabotropic glutamate recepto... 9873471
Metabotropic glutamate receptor 2 Ki = 50000.0 nM 4.3 Antagonist potency against cloned Metabotropic glutamate receptor 2 10893301

Literature References

PubMed DOI Target Context # Activities
9871538 10.1016/s0960-894x(98)00091-2 Glutamate receptor ionotropic, kainate 3 2
8632404 10.1021/jm9508144 Unchecked 1
9873471 10.1016/s0960-894x(98)00352-7 Metabotropic glutamate receptor 8 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 4 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 3 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 2 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 5 1
9871538 10.1016/s0960-894x(98)00091-2 Metabotropic glutamate receptor 1 1
9871538 10.1016/s0960-894x(98)00091-2 Glutamate receptor ionotropic, kainate 1
9871538 10.1016/s0960-894x(98)00091-2 Glutamate receptor ionotropic, AMPA 1
9871538 10.1016/s0960-894x(98)00091-2 Unchecked 1
10229625 10.1021/jm980571q Metabotropic glutamate receptor 1 1
8632404 10.1021/jm9508144 Metabotropic glutamate receptor 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 8 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 7 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 5 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 4 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 3 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 2 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 1 1

Data from ChEMBL 36 via Core Engine