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Compound Detail

CHEMBL2203550

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Clc1cncc(OCc2cc(OC[C@@H]3CCN3)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203550
Phase Preclinical
Structure Type MOL
InChI Key WDBLHIYRGWVIPR-JTQLQIEISA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

295.7
MW (Da)
2.04
ALogP
6
HBA
1
HBD
69.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14ClN3O3
MW 295.73
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.35

Activity Summary

Ki 5 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.99 6.99 103.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL2109230
 Ki 5.74 5.74 1820.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.65 5.65 2220.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.25 5.25 5580.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 103.0 nM 6.99 Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane afte... 23641311
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 1820.0 nM 5.74 Displacement of [3H]epibatidine from alpha2beta4 nAChR after 4 hrs by liquid sci... 23641311
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2220.0 nM 5.65 Displacement of [3H]epibatidine from alpha4beta2 nAChR after 4 hrs by liquid sci... 23641311
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 5580.0 nM 5.25 Displacement of [3H]epibatidine from alpha4beta4 nAChR after 4 hrs by liquid sci... 23641311
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6100.0 nM 5.21 Displacement of [3H]epibatidine from alpha3beta4 nAChR after 4 hrs by liquid sci... 23641311

Literature References

PubMed DOI Target Context # Activities
23641311 10.1021/ml3002715 Neuronal acetylcholine receptor; alpha4/beta2 2
23641311 10.1021/ml3002715 Neuronal acetylcholine receptor; alpha3/beta2 1
23641311 10.1021/ml3002715 Neuronal acetylcholine receptor; alpha2/beta2 1
23641311 10.1021/ml3002715 Neuronal acetylcholine receptor; alpha3/beta4 1
23641311 10.1021/ml3002715 Neuronal acetylcholine receptor; alpha4/beta4 1
23641311 10.1021/ml3002715 Neuronal acetylcholine receptor; alpha2/beta4 1
23641311 10.1021/ml3002715 Sigma non-opioid intracellular receptor 1 1
23641311 10.1021/ml3002715 Unchecked 1

Data from ChEMBL 36 via Core Engine