Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL179334

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179334
Phase Preclinical
Structure Type MOL
InChI Key BBOBQBOYMRDFSY-GADTUSCJSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

608.7
MW (Da)
6.43
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.12
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 C36H40N4O5
MW 608.74
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.87

Activity Summary

Ki 8 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.74 9.74 0.2 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.75 6.75 180.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.2 6.2 630.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.17 6.17 680.0 1
Voltage-gated L-type calcium channel
CHEMBL2095177
 Ki 6.17 6.17 670.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.11 6.11 780.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.18 nM 9.74 Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor 7752182
Alpha-1A adrenergic receptor Ki = 0.18 nM 9.74 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Alpha-1B adrenergic receptor Ki = 180.0 nM 6.75 Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor 7752182
Alpha-1D adrenergic receptor Ki = 630.0 nM 6.2 Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor 7752182
Alpha-2C adrenergic receptor Ki = 680.0 nM 6.17 Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic recept... 7752182
Voltage-gated L-type calcium channel Ki = 670.0 nM 6.17 Displacement of [3H]nitrendipine from rat brain L-type [Ca2+] channel 7752182
Alpha-2B adrenergic receptor Ki = 780.0 nM 6.11 Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic recept... 7752182
Alpha-2A adrenergic receptor Ki = 1300.0 nM 5.89 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
15664832 10.1016/j.bmcl.2004.11.032 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine