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Compound Detail

CHEMBL3322886

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NC1=NCC(C(=O)O)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322886
Phase Preclinical
Structure Type MOL
InChI Key PZWMQJZDDYQYGN-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

143.2
MW (Da)
-1.39
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.42
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 C5H9N3O2
MW 143.15
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.25

Activity Summary

EC50 10 meas. best 5.8
Ki 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 6.27 6.27 537.0 2
Gamma-aminobutyric acid receptor subunit rho-1
CHEMBL3561
 EC50 5.8 5.445 1584.9 2
Unchecked
CHEMBL612545
 EC50 5.68 5.68 2089.3 2
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 EC50 5.03 5.03 9332.5 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 4.85 4.85 14000.0 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 EC50 4.72 4.715 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 540.0 nM 6.27 Displacement of [3H]muscimol from GABAA receptor in SPRD rat brain synaptic memb... 25038482
GABA-A receptor; anion channel Ki = 537.03 nM 6.27 Displacement of [3H]muscimol from GABAA receptor in SPRD rat brain synaptic memb... 25038482
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 1584.89 nM 5.8 Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane... 25038482
Unchecked EC50 = 2100.0 nM 5.68 Agonist activity at human GABAAalpha5beta2gamma2S receptor expressed in tsA-201c... 25038482
Unchecked EC50 = 2089.3 nM 5.68 Agonist activity at human GABAAalpha5beta2gamma2S receptor expressed in tsA-201c... 25038482
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 8100.0 nM 5.09 Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane... 25038482
GABA A receptor alpha-2/beta-2/gamma-2 EC50 = 9400.0 nM 5.03 Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA A receptor alpha-2/beta-2/gamma-2 EC50 = 9332.54 nM 5.03 Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 14000.0 nM 4.85 Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 14125.38 nM 4.85 Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA A receptor alpha-3/beta-2/gamma-2 EC50 = 19000.0 nM 4.72 Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201c... 25038482
GABA A receptor alpha-3/beta-2/gamma-2 EC50 = 19498.45 nM 4.71 Agonist activity at human GABAAalpha3beta2gamma2S 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