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Compound Detail

CHEMBL279436

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CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279436
Phase Preclinical
Structure Type MOL
InChI Key OZQHHXAYNRRVBN-UHFFFAOYSA-N
7
Targets
30
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

593.7
MW (Da)
4.90
ALogP
6
HBA
3
HBD
130.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39N5O4
MW 593.73
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.80

Activity Summary

Ki 30 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.0 8.555 1.0 8
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.83 6.65 148.0 4
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.78 6.6425 165.0 4
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.65 6.4325 223.9 4
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.56 6.47 275.0 4
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.48 6.428 330.0 5
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 1.0 nM 9.0 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-1A adrenergic receptor Ki = 1.0 nM 9.0 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 1.3 nM 8.89 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Alpha-1A adrenergic receptor Ki = 1.862 nM 8.73 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 1.87 nM 8.73 Binding affinity was determined for the alpha-1A adrenergic receptor 9857099
Alpha-1A adrenergic receptor Ki = 1.862 nM 8.73 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-1A adrenergic receptor Ki = 20.89 nM 7.68 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 20.89 nM 7.68 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-2A adrenergic receptor Ki = 148.0 nM 6.83 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 7562902
Alpha-2A adrenergic receptor Ki = 151.36 nM 6.82 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-2C adrenergic receptor Ki = 165.96 nM 6.78 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-2C adrenergic receptor Ki = 165.0 nM 6.78 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902
Alpha-1D adrenergic receptor Ki = 223.87 nM 6.65 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-2B adrenergic receptor Ki = 275.0 nM 6.56 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-2B adrenergic receptor Ki = 281.84 nM 6.55 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-2A adrenergic receptor Ki = 302.0 nM 6.52 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-2C adrenergic receptor Ki = 302.0 nM 6.52 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-2C adrenergic receptor Ki = 323.59 nM 6.49 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-1B adrenergic receptor Ki = 331.13 nM 6.48 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-1B adrenergic receptor Ki = 330.0 nM 6.48 Binding affinity was determined for the alpha-1B adrenergic receptor 9857099

Literature References

PubMed DOI Target Context # Activities
9651170 10.1021/jm980077m Alpha-1B adrenergic receptor 3
- 10.1007/s00044-004-0120-9 Alpha-1A adrenergic receptor 3
9651170 10.1021/jm980077m Alpha-2C adrenergic receptor 3
9651170 10.1021/jm980077m Alpha-2B adrenergic receptor 3
9651170 10.1021/jm980077m Alpha-2A adrenergic receptor 3
9651170 10.1021/jm980077m Alpha-1D adrenergic receptor 3
9651170 10.1021/jm980077m Alpha-1A adrenergic receptor 3
9651170 10.1021/jm980077m Voltage-gated L-type calcium channel 1
7562902 10.1021/jm00019a001 Alpha-1A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1D adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2C adrenergic receptor 1
7562902 10.1021/jm00019a001 Voltage-dependent L-type calcium channel subunit alpha-1C 1
9857099 10.1021/jm980506g Alpha-1A adrenergic receptor 1
9857099 10.1021/jm980506g Alpha-1B adrenergic receptor 1
9857099 10.1021/jm980506g 5-hydroxytryptamine receptor 1D 1

Data from ChEMBL 36 via Core Engine