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Compound Detail

CHEMBL1090908

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c1ccc(CCN2CCN(c3cccnc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090908
Phase Preclinical
Structure Type MOL
InChI Key NCDRSYOPVDJKAD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
2.45
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3
MW 267.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.55

Activity Summary

Ki 8 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.01 7.01 97.2 1
Unchecked
CHEMBL612545
 Ki 6.36 6.36 440.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.25 6.25 560.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.09 5.085 8200.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.05 5.05 8900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 97.2 nM 7.01 Displacement of [3H](+)-pentazocine from rat brain membrane sigma 1receptor afte... 20338757
Unchecked Ki = 440.0 nM 6.36 Displacement of [3H]di-O-tolylguanidine from rat brain membrane sigma 2 receptor... 20338757
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 560.0 nM 6.25 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 562.34 nM 6.25 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8200.0 nM 5.09 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8317.64 nM 5.08 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 8900.0 nM 5.05 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 8912.51 nM 5.05 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559

Literature References

PubMed DOI Target Context # Activities
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha3/beta4 3
20338757 10.1016/j.bmcl.2010.02.087 Unchecked 2
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta2 2
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta4 2
20338757 10.1016/j.bmcl.2010.02.087 Sigma non-opioid intracellular receptor 1 1
26301559 10.1016/j.ejmech.2015.07.024 Unchecked 1
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor subunit alpha-4/beta-2 1

Data from ChEMBL 36 via Core Engine