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Compound Detail

CHEMBL321487

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COC(=O)CC[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321487
Phase Preclinical
Structure Type MOL
InChI Key UDXUQDLOQLXKBW-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.71
ALogP
6
HBA
1
HBD
110.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O5
MW 367.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.47

Activity Summary

Ki 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.93 6.93 118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 118.0 nM 6.93 Binding affinity to rat benzodiazepine receptor 12372537

Literature References

PubMed DOI Target Context # Activities
12372537 10.1016/s0960-894x(02)00512-7 GABA-A receptor; anion channel 2
12372537 10.1016/s0960-894x(02)00512-7 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine