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Compound Detail

CHEMBL233054

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COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233054
Phase Preclinical
Structure Type MOL
InChI Key AHOJZWPBIHIALS-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
4.48
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.63
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 C25H33FN2O2
MW 412.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.42

Activity Summary

Ki 12 meas. best 8.8
Kd 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 8.89 8.6367 1.3 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.8 8.68 1.6 4
Histamine H3 receptor
CHEMBL264
 Ki 8.7 8.555 2.0 4
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.57 8.42 2.7 4

Pharmacokinetic Data

Parameter Value Units Species
CL 32.3 mL.min-1.kg-1 Rattus norvegicus
CL 21.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 1500.0 nM Rattus norvegicus
F 13.0 % Rattus norvegicus
F 6.0 % Rattus norvegicus
T1/2 13.3 hr Rattus norvegicus
T1/2 16.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Kd = 1.288 nM 8.89 Antagonist activity at human histamine H3 receptor 17127059
Sodium-dependent serotonin transporter Ki = 1.6 nM 8.8 Binding affinity to rat SERT 17107798
Sodium-dependent serotonin transporter Ki = 1.6 nM 8.8 Binding affinity at rat SERT 17127059
Sodium-dependent serotonin transporter Ki = 1.7 nM 8.77 Binding affinity at rat SERT 17127059
Histamine H3 receptor Ki = 2.0 nM 8.7 Binding affinity to human histamine H3 receptor 17107798
Histamine H3 receptor Ki = 2.0 nM 8.7 Binding affinity at human histamine H3 receptor 17127059
Histamine H3 receptor Kd = 2.63 nM 8.58 Antagonist activity at human histamine H3 receptor 17127059
Sodium-dependent serotonin transporter Ki = 2.7 nM 8.57 Binding affinity at human SERT 17127059
Sodium-dependent serotonin transporter Ki = 2.9 nM 8.54 Binding affinity to human SERT 17107798
Sodium-dependent serotonin transporter Ki = 2.9 nM 8.54 Binding affinity at human SERT 17127059
Histamine H3 receptor Kd = 3.631 nM 8.44 Antagonist activity at human histamine H3 receptor 17127059
Histamine H3 receptor Ki = 3.8 nM 8.42 Binding affinity at human histamine H3 receptor 17127059
Histamine H3 receptor Ki = 4.0 nM 8.4 Binding affinity at human histamine H3 receptor 17127059
Sodium-dependent serotonin transporter Ki = 4.5 nM 8.35 Binding affinity at rat SERT 17127059
Sodium-dependent serotonin transporter Ki = 9.3 nM 8.03 Binding affinity at human SERT 17127059

Literature References

PubMed DOI Target Context # Activities
17127059 10.1016/j.bmcl.2006.11.036 Rattus norvegicus 9
17127059 10.1016/j.bmcl.2006.11.036 Sodium-dependent serotonin transporter 6
17127059 10.1016/j.bmcl.2006.11.036 Histamine H3 receptor 6
17107798 10.1016/j.bmcl.2006.10.089 Sodium-dependent serotonin transporter 2
17107798 10.1016/j.bmcl.2006.10.089 Brain 2
17107798 10.1016/j.bmcl.2006.10.089 Histamine H3 receptor 1
17107798 10.1016/j.bmcl.2006.10.089 Mus musculus 1

Data from ChEMBL 36 via Core Engine