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Compound Detail

CHEMBL3322882

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NC1=NCC(C(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322882
Phase Preclinical
Structure Type MOL
InChI Key VUZAUNZSDCMUTH-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

142.2
MW (Da)
-0.16
ALogP
3
HBA
2
HBD
75.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H10N2O2
MW 142.16
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 0.65

Activity Summary

EC50 10 meas. best 7.04
Ki 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 7.36 7.36 43.6 2
Unchecked
CHEMBL612545
 EC50 7.04 7.04 91.2 2
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 EC50 6.09 6.085 820.0 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 EC50 5.98 5.97 1047.1 2
Gamma-aminobutyric acid receptor subunit rho-1
CHEMBL3561
 EC50 5.91 5.775 1230.3 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 5.58 5.58 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 43.65 nM 7.36 Displacement of [3H]muscimol from GABAA receptor in SPRD rat brain synaptic memb... 25038482
GABA-A receptor; anion channel Ki = 44.0 nM 7.36 Displacement of [3H]muscimol from GABAA receptor in SPRD rat brain synaptic memb... 25038482
Unchecked EC50 = 92.0 nM 7.04 Agonist activity at human GABAAalpha5beta2gamma2S receptor expressed in tsA-201c... 25038482
Unchecked EC50 = 91.2 nM 7.04 Agonist activity at human GABAAalpha5beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA A receptor alpha-2/beta-2/gamma-2 EC50 = 820.0 nM 6.09 Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA A receptor alpha-2/beta-2/gamma-2 EC50 = 831.76 nM 6.08 Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA A receptor alpha-3/beta-2/gamma-2 EC50 = 1047.13 nM 5.98 Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA A receptor alpha-3/beta-2/gamma-2 EC50 = 1100.0 nM 5.96 Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201c... 25038482
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 1230.27 nM 5.91 Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane... 25038482
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 2300.0 nM 5.64 Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane... 25038482
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 2600.0 nM 5.58 Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 2630.27 nM 5.58 Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201c... 25038482

Literature References

PubMed DOI Target Context # Activities
25038482 10.1016/j.ejmech.2014.07.039 Gamma-aminobutyric acid receptor subunit rho-1 3
25038482 10.1016/j.ejmech.2014.07.039 GABA A receptor alpha-2/beta-2/gamma-2 3
25038482 10.1016/j.ejmech.2014.07.039 GABA A receptor alpha-3/beta-2/gamma-2 3
25038482 10.1016/j.ejmech.2014.07.039 Unchecked 3
25038482 10.1016/j.ejmech.2014.07.039 GABA-A receptor; anion channel 2
25038482 10.1016/j.ejmech.2014.07.039 GABA-A receptor; alpha-1/beta-2/gamma-2 2
25038482 10.1016/j.ejmech.2014.07.039 No relevant target 2

Data from ChEMBL 36 via Core Engine