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Compound Detail

CHEMBL39302

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CC(C)(C)C12COC(c3cccc(N=C=S)c3)(OC1)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39302
Phase Preclinical
Structure Type MOL
InChI Key YFTFDOFUNFYMMT-UHFFFAOYSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.64
ALogP
5
HBA
0
HBD
40.0
PSA (Ų)
0.62
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 C16H19NO3S
MW 305.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.23

Activity Summary

Kd 5 meas. best 7.45
IC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Kd 7.45 7.294 35.3 5
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.24 5.755 570.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Kd = 35.3 nM 7.45 Apparent affinity by displacement of pre-incubated [35S]-TBPS from rat cortical ... 2033577
GABA-A receptor; anion channel Kd = 44.5 nM 7.35 Apparent affinity by displacement of pre-incubated [35S]-TBPS from rat cortical ... 2033577
GABA-A receptor; anion channel Kd = 51.8 nM 7.29 Apparent affinity by displacement of preincubated [35S]TBPS from rat cortical ho... 2033577
GABA-A receptor; anion channel Kd = 55.8 nM 7.25 Apparent affinity by displacement of preincubated [35S]-TBPS from rat cortical h... 2033577
GABA-A receptor; anion channel Kd = 73.8 nM 7.13 Apparent affinity by displacement of preincubated [35S]TBPS from rat cortical ho... 2033577
GABA-A receptor; anion channel IC50 = 570.0 nM 6.24 Inhibition of [35S]TBPS binding to rat cortical membranes 2033577
GABA-A receptor; anion channel IC50 = 5400.0 nM 5.27 Inhibition of [35S]-TBPS binding to rat cortical membranes after 60 minute pre-i... 2033577

Literature References

PubMed DOI Target Context # Activities
2033577 10.1021/jm00109a002 GABA-A receptor; anion channel 12

Data from ChEMBL 36 via Core Engine