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Compound Detail

CHEMBL274831

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c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274831
Phase Preclinical
Structure Type MOL
InChI Key LFLLCHUEUFSETE-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
4.47
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3
MW 345.49
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

Kd 5 meas. best 8.85
EC50 3 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL3943
 Kd 8.85 8.5867 1.4 3
Histamine H1 receptor
CHEMBL3943
 EC50 6.83 6.235 147.9 2
Histamine H1 receptor
CHEMBL4701
 EC50 6.45 6.45 354.8 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.03 6.03 933.2 1
Histamine H2 receptor
CHEMBL2882
 Kd 4.7 4.7 19952.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Kd = 1.413 nM 8.85 Antagonism of guinea pig ileum contraction at 100 nM mepyramine 10737740
Histamine H1 receptor Kd = 2.138 nM 8.67 Antagonism of guinea pig ileum contraction at 100 nM mepyramine 10737740
Histamine H1 receptor Kd = 5.754 nM 8.24 Compound was evaluated for mepyramine antagonism effects in guinea pig aorta (re... 10737740
Histamine H1 receptor EC50 = 147.91 nM 6.83 Effective concentration for agonist activity in guinea pig ileum whole segment 10737740
Histamine H1 receptor EC50 = 354.81 nM 6.45 Effective concentration for agonism activity in relaxed rat aortic rings with in... 10737740
Muscarinic acetylcholine receptor M3 Kd = 933.25 nM 6.03 Compound was evaluated for its antagonist affinity towards Muscarinic acetylchol... 10737740
Histamine H1 receptor EC50 = 2290.87 nM 5.64 Effective concentration for agonism activity in endothelium-denuded guinea pig a... 10737740
Histamine H2 receptor Kd = 19952.62 nM 4.7 Compound was evaluated for its antagonist affinity towards Histamine H2 receptor... 10737740

Literature References

PubMed DOI Target Context # Activities
10737740 10.1021/jm991056a Histamine H1 receptor 16
10737740 10.1021/jm991056a ADMET 10
10737740 10.1021/jm991056a Cavia porcellus 3
10737740 10.1021/jm991056a Histamine H2 receptor 1
10737740 10.1021/jm991056a Histamine H3 receptor 1
10737740 10.1021/jm991056a Muscarinic acetylcholine receptor M3 1
10737740 10.1021/jm991056a Alpha-1D adrenergic receptor 1
10737740 10.1021/jm991056a Beta-1 adrenergic receptor 1
10737740 10.1021/jm991056a 5-hydroxytryptamine receptor 1B 1
10737740 10.1021/jm991056a 5-hydroxytryptamine receptor 2A 1
10737740 10.1021/jm991056a Serotonin 3 (5-HT3) receptor 1
10737740 10.1021/jm991056a 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine