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Compound Detail

CHEMBL1767136

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CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1767136
Phase Preclinical
Structure Type MOL
InChI Key WYRUGBCTQBZIHO-QGZVFWFLSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

367.9
MW (Da)
3.73
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O
MW 367.88
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

Ki 8 meas. best 9.8
IC50 1 meas. best 6.7
Kd 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 Kd 10.0 10.0 0.1 1
Histamine H1 receptor
CHEMBL231
 Ki 9.8 9.795 0.2 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.0 7.95 10.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.6 7.55 25.1 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.7 6.7 199.5 1
Histamine H3 receptor
CHEMBL264
 Ki 6.4 6.38 398.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Kd = 0.1 nM 10.0 Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins ... 22985961
Histamine H1 receptor Ki = 0.1585 nM 9.8 Antagonist activity at human recombinant histamine H1 receptor expressed in inta... 21381763
Histamine H1 receptor Ki = 0.1622 nM 9.79 Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhi... 22985961
Alpha-1B adrenergic receptor Ki = 10.0 nM 8.0 Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibrob... 22985961
Alpha-1B adrenergic receptor Ki = 12.59 nM 7.9 Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact f... 21381763
Alpha-1A adrenergic receptor Ki = 25.12 nM 7.6 Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fi... 21381763
Alpha-1A adrenergic receptor Ki = 31.62 nM 7.5 Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibrob... 22985961
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 199.53 nM 6.7 Displacement of [3H]dofetilide from human ERG 22985961
Histamine H3 receptor Ki = 398.11 nM 6.4 Antagonist activity at human recombinant histamine H3 receptor expressed in CHO ... 21381763
Histamine H3 receptor Ki = 436.52 nM 6.36 Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhi... 22985961

Literature References

PubMed DOI Target Context # Activities
22985961 10.1016/j.bmc.2012.08.032 Histamine H1 receptor 2
21381763 10.1021/jm1013874 Alpha-1B adrenergic receptor 1
21381763 10.1021/jm1013874 Alpha-1A adrenergic receptor 1
21381763 10.1021/jm1013874 Histamine H3 receptor 1
21381763 10.1021/jm1013874 Histamine H1 receptor 1
22985961 10.1016/j.bmc.2012.08.032 Histamine H3 receptor 1
22985961 10.1016/j.bmc.2012.08.032 Alpha-1B adrenergic receptor 1
22985961 10.1016/j.bmc.2012.08.032 No relevant target 1
22985961 10.1016/j.bmc.2012.08.032 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22985961 10.1016/j.bmc.2012.08.032 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine