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Compound Detail

CHEMBL3622595

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CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622595
Phase Preclinical
Structure Type MOL
InChI Key MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Parent Compound CHEMBL3623932
Active Moiety CHEMBL3623932
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
0.29
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H18N2O6
MW 262.26
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.22

Activity Summary

Ki 6 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.68 5.675 2100.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 4.52 4.51 30000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.3 4.3 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2100.0 nM 5.68 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2137.96 nM 5.67 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 30000.0 nM 4.52 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 31622.78 nM 4.5 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 50000.0 nM 4.3 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 50118.72 nM 4.3 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493

Literature References

PubMed DOI Target Context # Activities
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha3/beta4 3
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha4/beta2 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha4/beta4 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor subunit alpha-4/beta-2 1

Data from ChEMBL 36 via Core Engine