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Compound Detail

CHEMBL299155

TRANSTORINE
Phase I
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Phase I
O=C(O)c1cc(=O)c2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299155
Name TRANSTORINE
Phase Phase I
Structure Type MOL
InChI Key HCZHHEIFKROPDY-UHFFFAOYSA-N

Known Names

Kynurenic acid Transtorine
9
Targets
38
Activities
3
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

189.2
MW (Da)
1.23
ALogP
2
HBA
2
HBD
70.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C10H7NO3
MW 189.17
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness 0.01

Activity Summary

IC50 20 meas. best 5.16
EC50 10 meas. best 6.52
Ki 8 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aryl hydrocarbon receptor
CHEMBL3201
 EC50 6.52 6.52 300.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 5.27 5.27 5400.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.16 5.16 7000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.86 4.509 13800.0 10
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 4.82 4.82 15000.0 1
Unchecked
CHEMBL612545
 Ki 4.43 4.43 37000.0 1
G-protein coupled receptor 35
CHEMBL1293267
 EC50 4.41 4.41 39200.0 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 4.41 4.41 39000.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 4.4 4.4 40200.0 1
G protein-coupled receptor GPR35
CHEMBL2390812
 EC50 4.18 4.18 66000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aryl hydrocarbon receptor EC50 = 300.0 nM 6.52 Activation of AHR (unknown origin) 23713606
Glutamate receptor ionotropic, NMDA 1 Ki = 5400.0 nM 5.27 Ability to displace strychnine-insensitive [3H]glycine binding to rat cortical m... 1326635
Glutamate receptor ionotropic, NMDA 1 Ki = 5400.0 nM 5.27 Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA r... -
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 7000.0 nM 5.16 Inhibition of alpha7 nAChR (unknown origin) 23713606
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of AMPA receptor (unknown origin) 23713606
Glutamate NMDA receptor IC50 = 13800.0 nM 4.86 Tested for the binding affinity at glycine recognition site of the NMDA receptor... -
Glutamate [NMDA] receptor IC50 = 15000.0 nM 4.82 Inhibition of NMDA receptor (unknown origin) 23713606
Glutamate NMDA receptor IC50 = 16000.0 nM 4.8 Activity against rat cortical and hippocampal membrane strychnine-insensitive N-... 2146391
Glutamate NMDA receptor IC50 = 16000.0 nM 4.8 Ability to compete with [3H]glycine for strychnine-insensitive binding sites on ... 1534125
Glutamate NMDA receptor IC50 = 16000.0 nM 4.8 Binding activity against N-methyl-D-aspartate glutamate receptor in rat brain ho... 2147957
Unchecked Ki = 37000.0 nM 4.43 Inhibition of bocillin FL binding to PBP 4 in Escherichia coli MM 294 membrane p... 24900515
G-protein coupled receptor 35 EC50 = 39200.0 nM 4.41 Agonist activity at human GPR35 expressed in CHO cells assessed as increase in i... 23888932
G-protein coupled receptor 35 IC50 = 39000.0 nM 4.41 Antagonist activity at GPR35 (unknown origin) 27989666
Glutamate receptor ionotropic, NMDA 1 IC50 = 40200.0 nM 4.4 Inhibition of [3H]-MK-801 binding to a N-methyl-D-aspartic acid(NMDA) receptor i... 1326635
Glutamate NMDA receptor IC50 = 41000.0 nM 4.39 In vitro inhibition of [3H]glycine at NMDA receptor 7990104
Glutamate NMDA receptor IC50 = 40250.0 nM 4.39 Tested for the ability to inhibit [3H]MK-801 binding to NMDA receptor of rat cor... -
Glutamate NMDA receptor IC50 = 41000.0 nM 4.39 Concentration required to inhibit 50% of the specific binding of [3H]glycine to ... 1534583
Glutamate NMDA receptor IC50 = 41000.0 nM 4.39 Inhibition of [3H]glycine binding to glycine site of N-methyl-D-aspartate glutam... 1826744
G protein-coupled receptor GPR35 EC50 = 66000.0 nM 4.18 Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of be... 23713606
NON-PROTEIN TARGET IC50 = 71000.0 nM 4.15 Ability to compete with [3H]CCP for rat cortical and hippocampal membrane glutam... 1534125

Literature References

PubMed DOI Target Context # Activities
24900515 10.1021/ml3001006 Unchecked 10
23888932 10.1021/jm4009373 G-protein coupled receptor 35 4
22572579 10.1016/j.bmcl.2012.04.057 G-protein coupled receptor 35 4
1826744 10.1021/jm00108a002 Glutamate NMDA receptor 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
2146391 10.1021/jm00173a003 Glutamate NMDA receptor 3
2147957 10.1021/jm00174a005 Glutamate NMDA receptor 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
1534125 10.1021/jm00088a014 Glutamate NMDA receptor 2
1326635 10.1021/jm00096a019 Glutamate receptor ionotropic, NMDA 1 2
- 10.1016/S0960-894X(00)80093-1 Mus musculus 2
722758 10.1021/jm00207a017 Rattus norvegicus 2
1826744 10.1021/jm00108a002 Glutamate receptor ionotropic, kainate 2
1826744 10.1021/jm00108a002 Glutamate receptor ionotropic, AMPA 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
722763 10.1021/jm00207a026 Rattus norvegicus 2
27976894 10.1021/acs.jmedchem.6b01431 G-protein coupled receptor 35 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
7990104 10.1021/jm00050a001 Mus musculus 2
7990104 10.1021/jm00050a001 Glutamate NMDA receptor 2

Data from ChEMBL 36 via Core Engine