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Compound Detail

CHEMBL94990

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N[C@H](C(=O)O)c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94990
Phase Preclinical
Structure Type MOL
InChI Key VTMJKPGFERYGJF-ZETCQYMHSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

195.2
MW (Da)
0.47
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H9NO4
MW 195.17
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.14

Activity Summary

IC50 7 meas. best 5.3
Ki 4 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 1
CHEMBL4477
 Ki 5.43 5.43 3700.0 1
Cystine/glutamate transporter
CHEMBL1075149
 IC50 5.3 5.06 5000.0 2
Metabotropic glutamate receptor 1
CHEMBL3772
 IC50 5.0 4.405 10000.0 4
Metabotropic glutamate receptor 1
CHEMBL3772
 Ki 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 1 Ki = 3700.0 nM 5.43 Inhibition of binding to rat mGluR1a (metabotropic glutamate receptor) expressed... 12109902
Cystine/glutamate transporter IC50 = 5000.0 nM 5.3 Inhibition of amino acid transport system xc- 20303751
Metabotropic glutamate receptor 1 IC50 = 10000.0 nM 5.0 Antagonist activity at mGlu1 receptor 17489573
Cystine/glutamate transporter IC50 = 15000.0 nM 4.82 Inhibition of xc-cystine-glutamate antiporter-mediated cystine uptake in human U... 21889337
Metabotropic glutamate receptor 1 IC50 = 58000.0 nM 4.24 Compound was tested for functional response of human metabotropic glutamate rece... -
Metabotropic glutamate receptor 1 IC50 = 65000.0 nM 4.19 Inhibitory concentration for half maximal inhibition of PI hydrolysis (mGluR1a) 8831765
Metabotropic glutamate receptor 1 IC50 = 65000.0 nM 4.19 Antagonist activity at mGluR1alpha (unknown origin) 34591488
Metabotropic glutamate receptor 1 Ki = 84000.0 nM 4.08 Agonist potency against cloned human metabotropic glutamate receptor 1 10893301

Literature References

PubMed DOI Target Context # Activities
12109902 10.1021/jm010323l Metabotropic glutamate receptor 1 2
12109902 10.1021/jm010323l Metabotropic glutamate receptor 4 2
8831765 10.1021/jm9601718 Metabotropic glutamate receptor 1 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 1 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 2 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 4 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 5 1
- 10.1016/S0960-894X(97)10071-3 Metabotropic glutamate receptor 1 1
- 10.1016/S0960-894X(97)10071-3 Metabotropic glutamate receptor 5 1
12109902 10.1021/jm010323l Metabotropic glutamate receptor 2 1
17489573 10.1021/jm060950g Metabotropic glutamate receptor 1 1
18849168 10.1016/j.bmc.2008.09.060 Mus musculus 1
20303751 10.1016/j.bmcl.2009.10.020 Cystine/glutamate transporter 1
21889337 10.1016/j.bmcl.2011.07.081 Cystine/glutamate transporter 1
34591488 10.1021/acs.jmedchem.1c01215 Metabotropic glutamate receptor 1 1

Data from ChEMBL 36 via Core Engine