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Compound Detail

CHEMBL341665

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COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341665
Phase Preclinical
Structure Type MOL
InChI Key JSMDVVKGKQQXSH-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
4.06
ALogP
8
HBA
1
HBD
97.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40N6O3
MW 508.67
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.04

Activity Summary

Ki 6 meas. best 9.78
Kd 3 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 9.78 9.78 0.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.61 9.61 0.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.49 9.49 0.3 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 8.26 8.26 5.5 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.72 7.72 19.1 1
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 7.43 7.43 37.1 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 7.26 7.26 55.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.13 6.13 741.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.71 5.71 1949.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 0.166 nM 9.78 Binding affinity at human cloned Alpha-1B adrenergic receptor in chinese hamster... 9822553
Alpha-1D adrenergic receptor Ki = 0.2455 nM 9.61 Binding affinity at human cloned Alpha-1D adrenergic receptor in chinese hamster... 9822553
Alpha-1A adrenergic receptor Ki = 0.3236 nM 9.49 Binding affinity at human cloned Alpha-1A adrenergic receptor in chinese hamster... 9822553
Alpha-1D adrenergic receptor Kd = 5.495 nM 8.26 Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta. 9822553
Adrenergic receptor alpha-2 Ki = 19.05 nM 7.72 Binding affinity at native Alpha-2 adrenergic receptor in rat cerebral cortex by... 9822553
Alpha-1B adrenergic receptor Kd = 37.15 nM 7.43 Antagonism of phenylephrine stimulated contraction of the rat isolated spleen. 9822553
Alpha-1A adrenergic receptor Kd = 54.95 nM 7.26 Antagonism of the norepinephrine induced contraction of rat isolated prostatic v... 9822553
5-hydroxytryptamine receptor 1A Ki = 741.31 nM 6.13 Binding affinity at human cloned 5-hydroxytryptamine 1A receptor expressed in He... 9822553
D(2) dopamine receptor Ki = 1949.84 nM 5.71 Binding affinity at native Dopamine receptor D2 in rat striatum by [3H]spiperone... 9822553

Literature References

PubMed DOI Target Context # Activities
9822553 10.1021/jm9810654 Alpha-1A adrenergic receptor 2
9822553 10.1021/jm9810654 Alpha-1B adrenergic receptor 2
9822553 10.1021/jm9810654 Alpha-1D adrenergic receptor 2
9822553 10.1021/jm9810654 Adrenergic receptor alpha-2 2
9822553 10.1021/jm9810654 5-hydroxytryptamine receptor 1A 1
9822553 10.1021/jm9810654 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine