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Compound Detail

CHEMBL275507

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NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275507
Phase Preclinical
Structure Type MOL
InChI Key BPZGZNLONLANFE-UHFFFAOYSA-N
10
Targets
21
Activities
4
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.68
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.70
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 C20H23N3
MW 305.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.33

Activity Summary

Kd 12 meas. best 9.11
EC50 7 meas. best 6.8
IC50 1 meas. best 6.1
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL3943
 Kd 9.11 8.9733 0.8 3
Cavia porcellus
CHEMBL369
 Kd 9.01 9.01 1.0 1
Histamine H1 receptor
CHEMBL4701
 Kd 8.04 8.04 9.1 2
Histamine H1 receptor
CHEMBL3943
 EC50 6.8 6.5 158.5 5
Histamine H1 receptor
CHEMBL231
 IC50 6.1 6.1 794.3 1
Histamine H1 receptor
CHEMBL4701
 EC50 6.07 6.07 851.1 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 5.55 5.55 2818.4 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 5.45 5.45 3548.1 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 5.19 5.19 6456.5 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Kd 4.85 4.85 14125.4 1
Histamine H2 receptor
CHEMBL2882
 Kd 4.46 4.46 34673.7 1
Beta-1 adrenergic receptor
CHEMBL5471
 Kd 4.34 4.34 45708.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Kd = 0.7762 nM 9.11 Antagonism of guinea pig ileum contraction at 100 nM mepyramine 10737740
Cavia porcellus Kd = 0.9772 nM 9.01 Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pi... 14640554
Histamine H1 receptor Kd = 0.9772 nM 9.01 Compound was evaluated for mepyramine antagonism effects in guinea pig aorta (co... 10737740
Histamine H1 receptor Kd = 1.585 nM 8.8 Compound was evaluated for mepyramine antagonism effects in guinea pig aorta (co... 10737740
Histamine H1 receptor Kd = 9.12 nM 8.04 Maximum response (E max) against Histamine H1 receptor in rat aorta 14640554
Histamine H1 receptor Kd = 9.12 nM 8.04 Compound was evaluated for mepyramine antagonism effects in rat aorta (relaxatio... 10737740
Histamine H1 receptor EC50 = 158.49 nM 6.8 Effective concentration against histamine H1 receptor in endothelium-Denuded rin... 14640554
Histamine H1 receptor EC50 = 181.97 nM 6.74 Effective concentration for agonist activity in guinea pig ileum whole segment 10737740
Histamine H1 receptor EC50 = 181.97 nM 6.74 Effective concentration against histamine H1 receptor in guinea pig ileum 14640554
Histamine H1 receptor EC50 = 309.03 nM 6.51 Effective concentration for agonism activity in Endothelium-Denuded guinea pig a... 10737740
Histamine H1 receptor IC50 = 794.33 nM 6.1 Inhibitory activity against human Histamine H1 receptor 14667234
Histamine H1 receptor EC50 = 851.14 nM 6.07 Effective concentration against histamine H1 receptor in rat aorta 14640554
Histamine H1 receptor EC50 = 851.14 nM 6.07 Effective concentration for agonism activity in relaxed rat aortic rings with in... 10737740
Histamine H1 receptor EC50 = 1949.84 nM 5.71 Effective concentration for agonism activity in Endothelium-Denuded guinea pig a... 10737740
Muscarinic acetylcholine receptor M3 Kd = 2818.38 nM 5.55 Compound was evaluated for its antagonist affinity towards Muscarinic acetylchol... 10737740
Alpha-1D adrenergic receptor Kd = 3548.13 nM 5.45 Compound was evaluated for its antagonist affinity towards Alpha-1D adrenergic r... 10737740
5-hydroxytryptamine receptor 2A Kd = 6456.54 nM 5.19 Compound was evaluated for its antagonist affinity towards 5-hydroxytryptamine 2... 10737740
5-hydroxytryptamine receptor 1B Kd = 14125.38 nM 4.85 Compound was evaluated for its antagonist affinity towards 5-hydroxytryptamine 1... 10737740
Histamine H2 receptor Kd = 34673.69 nM 4.46 Compound was evaluated for its antagonist affinity towards Histamine H2 receptor... 10737740
Beta-1 adrenergic receptor Kd = 45708.82 nM 4.34 Compound was evaluated for its antagonist affinity towards Beta-1 adrenergic rec... 10737740

Literature References

PubMed DOI Target Context # Activities
10737740 10.1021/jm991056a Histamine H1 receptor 20
14640554 10.1021/jm0309147 Histamine H1 receptor 12
10737740 10.1021/jm991056a ADMET 9
14667234 10.1021/jm030936t Histamine H1 receptor 3
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
14640554 10.1021/jm0309147 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine