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Compound Detail

CHEMBL385026

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C[C@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1

Basic Information

ChEMBL ID CHEMBL385026
Phase Preclinical
Structure Type MOL
InChI Key WVZMDIKZVKSPKS-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
5.08
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O3
MW 410.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.65

Activity Summary

EC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xenopus sp.
CHEMBL612667
EC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xenopus sp. EC50 = 220.0 nM 6.66 Anesthetic activity in Xenopus tadpole measured as loss of righting reflex 16884293

Literature References

PubMed DOI Target Context # Activities
16884293 10.1021/jm051207b GABA-A receptor; anion channel 1
16884293 10.1021/jm051207b GABA-A receptor; alpha-1/beta-2/gamma-2 1
16884293 10.1021/jm051207b Xenopus sp. 1
16884293 10.1021/jm051207b Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine