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Compound Detail

CHEMBL284103

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CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284103
Phase Preclinical
Structure Type MOL
InChI Key YMSCVVXGMWMEMM-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

607.8
MW (Da)
5.16
ALogP
6
HBA
3
HBD
116.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H41N5O4
MW 607.76
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.77

Activity Summary

Ki 16 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.51 8.4275 3.1 4
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.49 6.49 323.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.4 6.4 398.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.38 6.3567 416.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.21 6.18 616.0 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.04 6.035 912.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 3.1 nM 8.51 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Alpha-1A adrenergic receptor Ki = 3.162 nM 8.5 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 4.467 nM 8.35 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 4.467 nM 8.35 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-2C adrenergic receptor Ki = 323.59 nM 6.49 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-2C adrenergic receptor Ki = 323.0 nM 6.49 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902
Alpha-2A adrenergic receptor Ki = 398.11 nM 6.4 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-2A adrenergic receptor Ki = 398.0 nM 6.4 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 7562902
Alpha-1B adrenergic receptor Ki = 416.87 nM 6.38 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 416.0 nM 6.38 Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express... 7562902
Alpha-1B adrenergic receptor Ki = 489.78 nM 6.31 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-1D adrenergic receptor Ki = 616.6 nM 6.21 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-1D adrenergic receptor Ki = 616.0 nM 6.21 Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express... 7562902
Alpha-1D adrenergic receptor Ki = 758.58 nM 6.12 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-2B adrenergic receptor Ki = 912.0 nM 6.04 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-2B adrenergic receptor Ki = 933.25 nM 6.03 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170

Literature References

PubMed DOI Target Context # Activities
9651170 10.1021/jm980077m Voltage-gated L-type calcium channel 1
- 10.1007/s00044-004-0120-9 Alpha-1A adrenergic receptor 1
7562902 10.1021/jm00019a001 Voltage-dependent L-type calcium channel subunit alpha-1C 1
7562902 10.1021/jm00019a001 Alpha-2C adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1D adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1A adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2C adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1D adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1A adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine