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Compound Detail

CHEMBL228288

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CCCCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]

Basic Information

ChEMBL ID CHEMBL228288
Phase Preclinical
Structure Type MOL
InChI Key RFDJRHHHHQEMEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.2
MW (Da)
2.30
ALogP
5
HBA
0
HBD
66.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13IN4O2
MW 384.18
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.00

Activity Summary

Ki 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.4 nM 8.27 Displacement of [3H]flumazenil from bovine brain cortex GABAA/Bz receptor 17306981

Literature References

PubMed DOI Target Context # Activities
17306981 10.1016/j.bmc.2007.01.053 Unchecked 1

Data from ChEMBL 36 via Core Engine