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Compound Detail

CHEMBL300840

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CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300840
Phase Preclinical
Structure Type MOL
InChI Key NGWYCOVARFKQDW-UHFFFAOYSA-N
11
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O3Si
MW 409.56

Activity Summary

Ki 21 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.58 8.58 2.6 3
Unchecked
CHEMBL612545
 Ki 8.58 7.585 2.6 2
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 8.11 8.11 7.8 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.23 7.23 58.6 3
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111370
 Ki 7.23 7.23 58.6 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 6.85 6.85 142.6 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.84 6.84 143.0 3
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.71 6.71 197.0 3
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 6.71 6.71 197.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.59 6.59 255.0 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 6.59 6.59 255.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.61 nM 8.58 In vitro binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.61 nM 8.58 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
Unchecked Ki = 2.61 nM 8.58 Binding affinity for human GABA-A receptor alpha-5--beta-2-gamma-2 expressed in ... 8627617
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.61 nM 8.58 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 7.8 nM 8.11 In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 58.6 nM 7.23 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 58.6 nM 7.23 In vitro binding affinity for human GABA-A receptor alpha-6-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 58.6 nM 7.23 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 58.6 nM 7.23 Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L... 8627617
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 142.6 nM 6.85 Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 143.0 nM 6.84 Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtyp... 9767648
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 143.0 nM 6.84 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 143.0 nM 6.84 In vitro binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 197.0 nM 6.71 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 197.0 nM 6.71 In vitro binding affinity for human GABA-A receptor alpha-1-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 197.0 nM 6.71 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 197.0 nM 6.71 Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 255.0 nM 6.59 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
Unchecked Ki = 255.0 nM 6.59 In vitro binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subun... 14667209
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 255.0 nM 6.59 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
8627617 10.1021/jm950887n Mus musculus 3
8627617 10.1021/jm950887n Unchecked 2
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
14667209 10.1021/jm034164c GABA-A receptor; alpha-6/beta-3/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-2/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA-A receptor; alpha-1/beta-2/gamma-2 1
10633039 10.1021/jm990341r Unchecked 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
14667209 10.1021/jm034164c GABA-A receptor; alpha-5/beta-3/gamma-2 1
14667209 10.1021/jm034164c GABA A receptor alpha-4/beta-3/gamma-2 1
14667209 10.1021/jm034164c Unchecked 1
14667209 10.1021/jm034164c GABA-A receptor; alpha-2/beta-3/gamma-2 1
14667209 10.1021/jm034164c GABA-A receptor; alpha-1/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-6/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-5/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-3/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine