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Compound Detail

CHEMBL250403

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CCCN1CCO[C@H](c2cccc(O)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250403
Phase Preclinical
Structure Type MOL
InChI Key WYEGTIGJSHGEID-ZDUSSCGKSA-N
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
17
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
2.18
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.85
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 C13H19NO2
MW 221.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.76

Activity Summary

EC50 1 meas. best 8.1
Ki 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.1 8.1 8.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.01 6.01 970.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 20.0 % Rattus norvegicus
F 33.0 % Canis lupus familiaris
T1/2 1.017 hr Homo sapiens
T1/2 0.4667 hr Homo sapiens
T1/2 0.3 hr Homo sapiens
T1/2 0.3 hr Rattus norvegicus
T1/2 1.6 hr Canis lupus familiaris
Tmax 0.08333 hr Rattus norvegicus
Tmax 0.08333 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 8.0 nM 8.1 Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cell... 17976986
5-hydroxytryptamine receptor 2A Ki = 970.0 nM 6.01 Binding affinity to rat 5HT2A receptor 17976986

Literature References

PubMed DOI Target Context # Activities
17976986 10.1016/j.bmcl.2007.10.059 Canis familiaris 7
17976986 10.1016/j.bmcl.2007.10.059 5-hydroxytryptamine receptor 1A 4
17976986 10.1016/j.bmcl.2007.10.059 No relevant target 3
17976986 10.1016/j.bmcl.2007.10.059 Rattus norvegicus 3
17976986 10.1016/j.bmcl.2007.10.059 Hepatocyte 3
17976986 10.1016/j.bmcl.2007.10.059 Plasma 3
17976986 10.1016/j.bmcl.2007.10.059 D(3) dopamine receptor 2
17976986 10.1016/j.bmcl.2007.10.059 D(1A) dopamine receptor 1
17976986 10.1016/j.bmcl.2007.10.059 D(1B) dopamine receptor 1
17976986 10.1016/j.bmcl.2007.10.059 5-hydroxytryptamine receptor 2A 1
17976986 10.1016/j.bmcl.2007.10.059 Alpha-1A adrenergic receptor 1
17976986 10.1016/j.bmcl.2007.10.059 Alpha-2A adrenergic receptor 1
17976986 10.1016/j.bmcl.2007.10.059 Muscarinic acetylcholine receptor M1 1
17976986 10.1016/j.bmcl.2007.10.059 Histamine H1 receptor 1
17976986 10.1016/j.bmcl.2007.10.059 Voltage-gated inwardly rectifying potassium channel KCNH2 1
17976986 10.1016/j.bmcl.2007.10.059 Caco-2 1
17976986 10.1016/j.bmcl.2007.10.059 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine