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Compound Detail

CHEMBL2432039

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C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42

Basic Information

ChEMBL ID CHEMBL2432039
Phase Preclinical
Structure Type MOL
InChI Key CHZUEGVOEFMIJH-ZKRSMWHSSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
2.09
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.83
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 C20H23N
MW 277.41
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.88

Activity Summary

Ki 16 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 8.7 8.7 2.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
Ki 8.52 8.52 3.0 1
Sodium-dependent dopamine transporter
CHEMBL238
Ki 6.9 6.9 126.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
Ki 6.71 6.71 195.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
Ki 6.45 6.45 354.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
Ki 6.33 6.33 466.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
Ki 6.22 6.22 595.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
Ki 6.17 6.17 683.0 1
Kappa-type opioid receptor
CHEMBL237
Ki 6.09 6.09 809.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
Ki 6.0 6.0 1005.0 1
Histamine H1 receptor
CHEMBL231
Ki 5.33 5.33 4736.0 1
D(3) dopamine receptor
CHEMBL234
Ki 5.27 5.27 5365.0 1
D(2) dopamine receptor
CHEMBL217
Ki 5.25 5.25 5675.0 1
Histamine H2 receptor
CHEMBL1941
Ki 5.2 5.2 6268.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
Ki 5.13 5.13 7468.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
Ki 5.12 5.12 7502.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.0 nM 8.7 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Sigma non-opioid intracellular receptor 1 Ki = 3.0 nM 8.52 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
Sodium-dependent dopamine transporter Ki = 126.0 nM 6.9 Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes 23981939
Muscarinic acetylcholine receptor M2 Ki = 195.0 nM 6.71 Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M4 Ki = 354.0 nM 6.45 Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M3 Ki = 466.0 nM 6.33 Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M5 Ki = 595.0 nM 6.22 Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay 23981939
Alpha-2C adrenergic receptor Ki = 683.0 nM 6.17 Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay 23981939
Kappa-type opioid receptor Ki = 809.0 nM 6.09 Inhibition of kappa opioid receptor (unknown origin) by PDSP assay 23981939
Alpha-2B adrenergic receptor Ki = 1005.0 nM 6.0 Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay 23981939
Histamine H1 receptor Ki = 4736.0 nM 5.33 Inhibition of histamine H1 receptor (unknown origin) by PDSP assay 23981939
D(3) dopamine receptor Ki = 5365.0 nM 5.27 Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay 23981939
D(2) dopamine receptor Ki = 5675.0 nM 5.25 Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay 23981939
Histamine H2 receptor Ki = 6268.0 nM 5.2 Inhibition of histamine H2 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M1 Ki = 7468.0 nM 5.13 Inhibition of muscarinic M1 receptor (unknown origin) by PDSP assay 23981939
5-hydroxytryptamine receptor 5A Ki = 7502.0 nM 5.12 Inhibition of 5-HT5A receptor (unknown origin) by PDSP assay 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 RAW264.7 4
23981939 10.1016/j.bmc.2013.07.045 Unchecked 4
23981939 10.1016/j.bmc.2013.07.045 Histamine H4 receptor 1
23981939 10.1016/j.bmc.2013.07.045 Delta-type opioid receptor 1
23981939 10.1016/j.bmc.2013.07.045 Beta-2 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 Beta-3 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(1A) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(4) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(1B) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 GABA-A receptor; agonist GABA site 1
23981939 10.1016/j.bmc.2013.07.045 Histamine H3 receptor 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 7 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1A 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1B 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1D 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1E 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2A 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2B 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2C 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine