Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1947052

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1947052
Phase Preclinical
Structure Type MOL
InChI Key XQJMXPAEFMWDOZ-BTTYYORXSA-N
6
Targets
18
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
2.47
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO2
MW 245.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.53

Activity Summary

IC50 14 meas. best 6.53
Ki 3 meas. best 6.48
Kd 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Kd 7.2 7.2 63.1 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 6.53 6.415 298.5 2
Unchecked
CHEMBL612545
 Ki 6.48 6.48 329.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.48 5.0489 3300.0 9
Unchecked
CHEMBL612545
 IC50 5.25 5.25 5600.0 1
Acetylcholine-binding protein
CHEMBL6084
 Ki 5.2 5.2 6309.6 1
Soluble acetylcholine receptor
CHEMBL1944497
 Ki 4.8 4.8 15848.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Kd = 63.1 nM 7.2 Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart 2342053
Serotonin 3 (5-HT3) receptor IC50 = 298.54 nM 6.53 Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex... 15566307
Unchecked Ki = 329.0 nM 6.48 Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2... 2213824
Serotonin 3 (5-HT3) receptor IC50 = 498.88 nM 6.3 Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex... 15566307
Sodium-dependent dopamine transporter IC50 = 3300.0 nM 5.48 Inhibition of [3H]cocaine binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 5180.0 nM 5.29 Inhibition of [3H]WIN-35428 binding to the dopamine transporter 1552510
Sodium-dependent dopamine transporter IC50 = 5180.0 nM 5.29 Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal memb... 8246225
Sodium-dependent dopamine transporter IC50 = 5180.0 nM 5.29 Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl es... 1732521
Sodium-dependent dopamine transporter IC50 = 5180.0 nM 5.29 Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl es... 1732520
Unchecked IC50 = 5600.0 nM 5.25 Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter in CD Ch... 448684
Acetylcholine-binding protein Ki = 6309.57 nM 5.2 Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding pro... 22243960
Sodium-dependent dopamine transporter IC50 = 15000.0 nM 4.82 Inhibition of [3H]mazindol binding to the dopamine transporter. 1552510
Soluble acetylcholine receptor Ki = 15848.93 nM 4.8 Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding p... 22243960
Sodium-dependent dopamine transporter IC50 = 21200.0 nM 4.67 Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter 1552510
Sodium-dependent dopamine transporter IC50 = 21200.0 nM 4.67 Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl es... 1732521
Sodium-dependent dopamine transporter IC50 = 23000.0 nM 4.64 Inhibition of [3H]cocaine binding to the dopamine transporter. 1552510

Literature References

PubMed DOI Target Context # Activities
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 7
15566307 10.1021/jm040814g Serotonin 3 (5-HT3) receptor 4
1732521 10.1021/jm00079a018 Sodium-dependent dopamine transporter 2
10987420 10.1016/s0960-894x(00)00371-1 Unchecked 2
15566307 10.1021/jm040814g Unchecked 2
2213824 10.1021/jm00172a006 Unchecked 1
1732548 10.1021/jm00080a016 Serotonin 3 (5-HT3) receptor 1
8246225 10.1021/jm00075a012 Sodium-dependent dopamine transporter 1
2342053 10.1021/jm00168a011 Serotonin 3 (5-HT3) receptor 1
1732520 10.1021/jm00079a017 Sodium-dependent dopamine transporter 1
22243960 10.1016/j.bmcl.2011.12.008 Acetylcholine-binding protein 1
22243960 10.1016/j.bmcl.2011.12.008 Soluble acetylcholine receptor 1
22243960 10.1016/j.bmcl.2011.12.008 Neuronal acetylcholine receptor subunit alpha-7 1
22243960 10.1016/j.bmcl.2011.12.008 Neuronal acetylcholine receptor; alpha4/beta2 1
448684 10.1021/jm00193a018 Unchecked 1
38979862 10.1021/acs.jmedchem.4c01204 Neuron 1

Data from ChEMBL 36 via Core Engine