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Compound Detail

CHEMBL31741

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O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31741
Phase Preclinical
Structure Type MOL
InChI Key FLVRDMUHUXVRET-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
5.35
ALogP
3
HBA
2
HBD
62.3
PSA (Ų)
0.52
QED
1
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 C21H14ClNO3
MW 363.80
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

IC50 11 meas. best 8.7
Ki 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 9.0 8.425 1.0 2
Glutamate NMDA receptor
CHEMBL1907608
 Ki 8.85 8.85 1.4 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 8.7 8.4267 2.0 3
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 8.7 8.7 2.0 4
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 IC50 7.75 7.75 18.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.51 7.51 31.0 1
Beta-lactamase
CHEMBL2026
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 1 Ki = 1.0 nM 9.0 Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-... 9083472
Glutamate NMDA receptor Ki = 1.4 nM 8.85 Inhibition of [3H]glycine binding to NMDA receptor in rat brain membranes 16451052
Glutamate receptor ionotropic, NMDA 1 IC50 = 2.0 nM 8.7 In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-meth... 9057862
Glutamate receptor ionotropic, NMDA 1 IC50 = 2.0 nM 8.7 Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitiv... 8182696
Glutamate receptor ionotropic, NMDA 1 IC50 = 2.0 nM 8.7 Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor ... 9526557
Glutamate NMDA receptor IC50 = 2.0 nM 8.7 Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate rece... 9406596
Glutamate NMDA receptor IC50 = 2.0 nM 8.7 In vitro inhibition of [3H]glycine at NMDA receptor 7990104
Glutamate receptor ionotropic, NMDA 1 IC50 = 2.0 nM 8.7 Compound was evaluated for its ability to displace [3H]-L-689,560 from rat corti... -
Glutamate NMDA receptor IC50 = 13.2 nM 7.88 In vitro inhibitory concentration against binding of the [3H]glycine to strychni... 15715469
Glutamate receptor ionotropic, NMDA 1 Ki = 14.0 nM 7.85 Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-asp... 10543883
Glutamate NMDA receptor; Grin1/Grin2b IC50 = 18.0 nM 7.75 Antagonistic activity for suppression of membrane current response elicited by f... 10543883
Rattus norvegicus IC50 = 31.0 nM 7.51 In vitro inhibitory concentration against glutamate stimulated accumulation of c... 15715469
Beta-lactamase IC50 = 22000.0 nM 4.66 Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay condition... 17447748

Literature References

PubMed DOI Target Context # Activities
9406596 10.1021/jm970417o Mus musculus 4
15715469 10.1021/jm0491849 Mus musculus 3
15715469 10.1021/jm0491849 Rattus norvegicus 2
- 10.6019/CHEMBL3301361 No relevant target 2
8182696 10.1021/jm00036a002 Mus musculus 2
16451052 10.1021/jm0503493 Rattus norvegicus 2
9406596 10.1021/jm970417o Glutamate NMDA receptor 2
17447748 10.1021/jm061317y Beta-lactamase 2
16451052 10.1021/jm0503493 Plasma 2
7990104 10.1021/jm00050a001 Glutamate NMDA receptor 2
7990104 10.1021/jm00050a001 Mus musculus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
9406596 10.1021/jm970417o No relevant target 1
10543883 10.1021/jm9910730 Glutamate receptor ionotropic, NMDA 1 1
- 10.1016/0960-894X(95)00374-3 Mus musculus 1
9406596 10.1021/jm970417o Rattus norvegicus 1
9526557 10.1021/jm970416w Glutamate receptor ionotropic, NMDA 1 1
8182696 10.1021/jm00036a002 Rattus norvegicus 1
9057862 10.1021/jm9605492 Mus musculus 1

Data from ChEMBL 36 via Core Engine