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Compound Detail

CHEMBL53267

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CC(C)c1cc(I)cc(C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53267
Phase Preclinical
Structure Type MOL
InChI Key JMJHJCFWTNRPEI-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

304.2
MW (Da)
4.24
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17IO
MW 304.17
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.01

Activity Summary

EC50 6 meas. best 5.6
IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 5.92 5.92 1200.0 1
Xenopus laevis
CHEMBL613478
 EC50 5.6 5.6 2511.9 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 5.0 4.75 10000.0 2
Unchecked
CHEMBL612545
 EC50 5.0 5.0 10000.0 1
GABA A receptor alpha-1/beta-1/gamma-2
CHEMBL2111392
 EC50 4.92 4.605 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 1200.0 nM 5.92 Inhibition of [35S]TBPS binding to GABA-A receptor in rat cerebral cortex. 9599235
Xenopus laevis EC50 = 2511.89 nM 5.6 Loss of righting reflex (LORR) in Xenopus laevis tadpoles was determined for ane... 12109905
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 10000.0 nM 5.0 Potentiation of GABA responses at human Gamma-aminobutyric acid A receptor alpha... 12109905
Unchecked EC50 = 10000.0 nM 5.0 Binding affinity to apoferritin by isothermal titration calorimetry 19520579
GABA A receptor alpha-1/beta-1/gamma-2 EC50 = 12000.0 nM 4.92 Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressin... 9599235
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 31622.78 nM 4.5 Direct activation of human Gamma-aminobutyric acid A receptor alpha-1-beta-2-gam... 12109905
GABA A receptor alpha-1/beta-1/gamma-2 EC50 = 51000.0 nM 4.29 Direct activation of chloride current in Xenopus laevis oocytes expressing human... 9599235

Literature References

PubMed DOI Target Context # Activities
9599235 10.1021/jm970681h GABA A receptor alpha-1/beta-1/gamma-2 4
12109905 10.1021/jm010461a GABA-A receptor; alpha-1/beta-2/gamma-2 2
12109905 10.1021/jm010461a Xenopus laevis 1
12109905 10.1021/jm010461a No relevant target 1
9599235 10.1021/jm970681h GABA-A receptor; anion channel 1
9599235 10.1021/jm970681h No relevant target 1
19520579 10.1016/j.bmc.2009.05.060 Unchecked 1

Data from ChEMBL 36 via Core Engine