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Compound Detail

CHEMBL284470

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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284470
Phase Preclinical
Structure Type MOL
InChI Key SZTNZABXFFPBMM-PKUSAGTQSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

622.8
MW (Da)
6.82
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H42N4O5
MW 622.77
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.84

Activity Summary

Ki 9 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.23 8.03 5.9 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.19 7.03 64.6 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.84 6.66 144.5 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.55 6.55 281.8 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.43 6.43 371.5 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.19 6.19 645.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 5.888 nM 8.23 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 14.79 nM 7.83 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1B adrenergic receptor Ki = 64.57 nM 7.19 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 134.9 nM 6.87 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-1D adrenergic receptor Ki = 144.54 nM 6.84 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-2C adrenergic receptor Ki = 281.84 nM 6.55 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-1D adrenergic receptor Ki = 331.13 nM 6.48 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-2B adrenergic receptor Ki = 371.54 nM 6.43 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-2A adrenergic receptor Ki = 645.65 nM 6.19 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170

Literature References

PubMed DOI Target Context # Activities
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1D adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2C adrenergic receptor 1
9651170 10.1021/jm980077m Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine