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Compound Detail

CHEMBL243929

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Cc1[nH]cnc1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243929
Phase Preclinical
Structure Type MOL
InChI Key BINCHKHDIQXADS-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

140.1
MW (Da)
0.35
ALogP
2
HBA
2
HBD
66.0
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 C6H8N2O2
MW 140.14
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -0.52

Activity Summary

EC50 8 meas. best 5.0
Ki 2 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.0 4.726 10000.0 5
Gamma-aminobutyric acid receptor subunit rho-1
CHEMBL3561
 EC50 4.66 4.66 22000.0 1
Unchecked
CHEMBL612545
 Ki 4.2 4.185 63095.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 10000.0 nM 5.0 Agonist activity at GABAC rho 1 receptor expressed in tsA-201 cells by FMP assay 17655213
Unchecked EC50 = 11000.0 nM 4.96 Agonist activity at GABAC rho 1 receptor expressed in tsA-201 cells by FMP assay 17655213
Unchecked EC50 = 22000.0 nM 4.66 Agonist activity at human GABAC rho 1 receptor expressed in HEK293 cells by FMP ... 17655213
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 22000.0 nM 4.66 Agonist activity at GABAC rho1 receptor (unknown origin) 24900684
Unchecked EC50 = 31000.0 nM 4.51 Agonist activity at human GABAC rho 1 receptor expressed in HEK293 cells by Whol... 17655213
Unchecked EC50 = 31622.78 nM 4.5 Agonist activity at human GABAC rho 1 receptor expressed in HEK293 cells by Whol... 17655213
Unchecked Ki = 63095.73 nM 4.2 Displacement of [3H]muscimol from GABAA receptor in rat brain membrane 17655213
Unchecked Ki = 67000.0 nM 4.17 Displacement of [3H]muscimol from GABAA receptor in rat brain membrane 17655213

Literature References

PubMed DOI Target Context # Activities
17655213 10.1021/jm070447j Unchecked 15
17655213 10.1021/jm070447j GABA A receptor alpha-1/beta-1/gamma-2 1
24900684 10.1021/ml300476v Gamma-aminobutyric acid receptor subunit rho-1 1

Data from ChEMBL 36 via Core Engine