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Compound Detail

CHEMBL290860

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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290860
Phase Preclinical
Structure Type MOL
InChI Key YSPOTMDNGADFCJ-WUVHBKSUSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

609.7
MW (Da)
6.86
ALogP
8
HBA
1
HBD
114.5
PSA (Ų)
0.09
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 C36H39N3O6
MW 609.72
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.79

Activity Summary

Ki 7 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.49 9.49 0.3 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.3 7.3 50.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.68 6.68 210.0 1
Voltage-gated L-type calcium channel
CHEMBL2095177
 Ki 6.6 6.6 250.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.52 6.52 300.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.24 6.24 570.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.32 nM 9.49 Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor 7752182
Alpha-1B adrenergic receptor Ki = 50.0 nM 7.3 Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor 7752182
Alpha-1D adrenergic receptor Ki = 210.0 nM 6.68 Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor 7752182
Voltage-gated L-type calcium channel Ki = 250.0 nM 6.6 Displacement of [3H]nitrendipine from rat brain L-type [Ca2+] channel 7752182
Alpha-2C adrenergic receptor Ki = 300.0 nM 6.52 Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic recept... 7752182
Alpha-2B adrenergic receptor Ki = 570.0 nM 6.24 Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic recept... 7752182
Alpha-2A adrenergic receptor Ki = 800.0 nM 6.1 Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic recept... 7752182

Literature References

PubMed DOI Target Context # Activities
7752182 10.1021/jm00010a001 Alpha-1A adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-1B adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-1D adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-2A adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-2B adrenergic receptor 1
7752182 10.1021/jm00010a001 Alpha-2C adrenergic receptor 1
7752182 10.1021/jm00010a001 Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine