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Compound Detail

CHEMBL8839

LY-389795
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N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8839
Name LY-389795
Phase Preclinical
Structure Type MOL
InChI Key QBHIOYZCUZBIEN-MDASVERJSA-N
5
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
-0.79
ALogP
4
HBA
3
HBD
100.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H9NO4S
MW 203.22
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.76

Activity Summary

Ki 8 meas. best 8.33
EC50 7 meas. best 8.41
IC50 3 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.41 8.41 3.9 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 8.33 7.865 4.7 4
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 8.12 8.12 7.6 2
Unchecked
CHEMBL612545
 IC50 8.08 7.2533 8.4 3
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 7.39 7.01 40.6 4
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.61 5.61 2430.0 1
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 5.13 5.13 7340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 3.9 nM 8.41 Agonist activity at human mGluR2 assessed as effect on cAMP production in RGT ce... 17228865
Metabotropic glutamate receptor 2 EC50 = 3.91 nM 8.41 Inhibition of forskolin stimulated cAMP production in RGT cells expressing recom... 10090786
Metabotropic glutamate receptor 3 Ki = 4.7 nM 8.33 Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate... 10090786
Metabotropic glutamate receptor 3 Ki = 4.7 nM 8.33 Displacement of [3H]LY341495 from human recombinant mGluR3 in RGT cells 17228865
Metabotropic glutamate receptor 3 EC50 = 7.63 nM 8.12 Inhibition of forskolin stimulated cAMP production in RGT cells expressing recom... 10090786
Metabotropic glutamate receptor 3 EC50 = 7.6 nM 8.12 Agonist activity at human mGluR3 assessed as effect on cAMP production in RGT ce... 17228865
Unchecked IC50 = 8.4 nM 8.08 Ability to displace [3H]LY-341,495 binding to Group II Metabotropic glutamate re... 10090786
Metabotropic glutamate receptor 3 Ki = 9.4 nM 8.03 Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate... 10090786
Unchecked IC50 = 26.1 nM 7.58 Ability to displace [3H]LY-341,495 binding to Group II Metabotropic glutamate re... 10090786
Metabotropic glutamate receptor 2 Ki = 40.6 nM 7.39 Displacement of [3H]LY341495 from human recombinant mGluR2 in RGT cells 17228865
Metabotropic glutamate receptor 2 Ki = 40.6 nM 7.39 Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate... 10090786
Metabotropic glutamate receptor 2 Ki = 67.2 nM 7.17 Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate... 10090786
Metabotropic glutamate receptor 3 Ki = 170.0 nM 6.77 Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate... 10090786
Unchecked IC50 = 792.0 nM 6.1 Ability to displace [3H]LY-341,495 binding to Group II Metabotropic glutamate re... 10090786
Metabotropic glutamate receptor 2 Ki = 819.0 nM 6.09 Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate... 10090786
Metabotropic glutamate receptor 6 EC50 = 2430.0 nM 5.61 Inhibition of forskolin stimulated cAMP production in RGT cells expressing recom... 10090786
Metabotropic glutamate receptor 8 EC50 = 7340.0 nM 5.13 Agonist activity at human mGluR8 assessed as effect on cAMP production in RGT ce... 17228865
Metabotropic glutamate receptor 8 EC50 = 7340.0 nM 5.13 Inhibition of forskolin stimulated cAMP production in RGT cells expressing recom... 10090786

Literature References

PubMed DOI Target Context # Activities
10090786 10.1021/jm980616n Mus musculus 13
10090786 10.1021/jm980616n Unchecked 6
10090786 10.1021/jm980616n Metabotropic glutamate receptor 2 4
10090786 10.1021/jm980616n Metabotropic glutamate receptor 3 4
10090786 10.1021/jm980616n Glutamate receptor ionotropic, AMPA 3
10090786 10.1021/jm980616n Glutamate receptor ionotropic, kainate 3
17228865 10.1021/jm060917u Metabotropic glutamate receptor 2 2
17228865 10.1021/jm060917u Metabotropic glutamate receptor 3 2
17228865 10.1021/jm060917u Metabotropic glutamate receptor 1 2
17228865 10.1021/jm060917u Metabotropic glutamate receptor 5 2
17228865 10.1021/jm060917u Metabotropic glutamate receptor 4 2
17228865 10.1021/jm060917u Metabotropic glutamate receptor 7 2
10090786 10.1021/jm980616n Metabotropic glutamate receptor 8 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 1 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 5 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 2 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 3 1
10090786 10.1021/jm980616n Metabotropic glutamate receptor 6 1
12166935 10.1021/jm0110486 Metabotropic glutamate receptor 6 1
10090786 10.1021/jm980616n Metabotropic glutamate receptor 5 1

Data from ChEMBL 36 via Core Engine