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Compound Detail

CHEMBL15056

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c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15056
Phase Preclinical
Structure Type MOL
InChI Key IBPWGZKZWJYGLA-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
6.02
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N3O
MW 443.64
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

Kd 3 meas. best 8.0
Ki 3 meas. best 9.5
IC50 2 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.5 9.49 0.3 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 9.48 9.48 0.3 1
Acetylcholinesterase
CHEMBL220
 IC50 8.59 8.59 2.6 1
Histamine H3 receptor
CHEMBL5076
 Kd 8.0 8.0 10.0 1
Histamine N-methyltransferase
CHEMBL3241
 IC50 7.32 7.32 48.0 1
Histamine H1 receptor
CHEMBL3943
 Kd 5.0 5.0 10000.0 1
Histamine H2 receptor
CHEMBL2882
 Kd 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.3162 nM 9.5 Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfa... 11855993
Histamine H3 receptor Ki = 0.33 nM 9.48 Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptor... 11855993
5-hydroxytryptamine receptor 3A Ki = 0.33 nM 9.48 Binding affinity to 5HT3 receptor 18181565
Acetylcholinesterase IC50 = 2.6 nM 8.59 Inhibition of human AchE 18181565
Histamine H3 receptor Kd = 10.0 nM 8.0 Activity at Histamine H3 receptor using functional H3 receptor assay on guinea p... 11855993
Histamine N-methyltransferase IC50 = 48.0 nM 7.32 Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined... 11855993
Histamine H1 receptor Kd = 10000.0 nM 5.0 Activity at Histamine H1 receptor using functional H1 receptor assay on guinea p... 11855993
Histamine H2 receptor Kd = 31622.78 nM 4.5 Activity at Histamine H2 receptor using functional H2 receptor assay on guinea p... 11855993

Literature References

PubMed DOI Target Context # Activities
11855993 10.1021/jm0110845 Histamine H3 receptor 3
11855993 10.1021/jm0110845 Histamine N-methyltransferase 1
11855993 10.1021/jm0110845 Histamine H2 receptor 1
11855993 10.1021/jm0110845 Histamine H1 receptor 1
18181565 10.1021/jm7009364 Acetylcholinesterase 1
18181565 10.1021/jm7009364 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine