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Compound Detail

CHEMBL395609

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COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCOC[C@@H]4C)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395609
Phase Preclinical
Structure Type MOL
InChI Key DIMAAAZZSSXDEH-DFBJGRDBSA-N
5
Targets
6
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
3.76
ALogP
5
HBA
0
HBD
34.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N2O3
MW 410.56
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.47

Activity Summary

Ki 5 meas. best 8.3
Kd 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 9.05 9.05 0.9 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.3 8.3 5.0 1
Histamine H3 receptor
CHEMBL264
 Ki 8.25 8.25 5.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.89 7.89 13.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.99 6.99 102.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.92 6.92 121.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.1 mL.min-1.kg-1 Rattus norvegicus
F 5.0 % Rattus norvegicus
T1/2 9.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Kd = 0.8913 nM 9.05 Antagonist activity at human histamine H3 receptor 17127059
Sodium-dependent serotonin transporter Ki = 5.0 nM 8.3 Binding affinity at rat SERT 17127059
Histamine H3 receptor Ki = 5.6 nM 8.25 Binding affinity at human histamine H3 receptor 17127059
Sodium-dependent serotonin transporter Ki = 13.0 nM 7.89 Binding affinity at human SERT 17127059
Sodium-dependent dopamine transporter Ki = 102.0 nM 6.99 Inhibition of [3H]WIN-uptake in human DAT expressed in CHO cells 17127059
Sodium-dependent noradrenaline transporter Ki = 121.0 nM 6.92 Inhibition of [3H]nisoxetine uptake in human NET expressed in MDCK cells 17127059

Literature References

PubMed DOI Target Context # Activities
17127059 10.1016/j.bmcl.2006.11.036 Rattus norvegicus 6
17127059 10.1016/j.bmcl.2006.11.036 Unchecked 5
17127059 10.1016/j.bmcl.2006.11.036 Histamine H3 receptor 2
17127059 10.1016/j.bmcl.2006.11.036 Sodium-dependent serotonin transporter 2
17127059 10.1016/j.bmcl.2006.11.036 D(1A) dopamine receptor 1
17127059 10.1016/j.bmcl.2006.11.036 Voltage-gated calcium channel 1
17127059 10.1016/j.bmcl.2006.11.036 Muscarinic acetylcholine receptor M2 1
17127059 10.1016/j.bmcl.2006.11.036 Muscarinic acetylcholine receptor M1 1
17127059 10.1016/j.bmcl.2006.11.036 Galanin receptor type 2 1
17127059 10.1016/j.bmcl.2006.11.036 Cholecystokinin receptor type A 1
17127059 10.1016/j.bmcl.2006.11.036 B2 bradykinin receptor 1
17127059 10.1016/j.bmcl.2006.11.036 D(2) dopamine receptor 1
17127059 10.1016/j.bmcl.2006.11.036 Alpha-1A adrenergic receptor 1
17127059 10.1016/j.bmcl.2006.11.036 Sodium-dependent dopamine transporter 1
17127059 10.1016/j.bmcl.2006.11.036 Type-1 angiotensin II receptor 1
17127059 10.1016/j.bmcl.2006.11.036 Beta-1 adrenergic receptor 1
17127059 10.1016/j.bmcl.2006.11.036 Adenosine receptor A3 1
17127059 10.1016/j.bmcl.2006.11.036 Adenosine receptor A2a 1
17127059 10.1016/j.bmcl.2006.11.036 Adenosine receptor A1 1
17127059 10.1016/j.bmcl.2006.11.036 Brain 1

Data from ChEMBL 36 via Core Engine