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

CHEMBL76168

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
COc1ccc(C)cc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76168
Phase Preclinical
Structure Type MOL
InChI Key RAWLZBUZFGOUJJ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
1.03
ALogP
8
HBA
1
HBD
71.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N5O3
MW 401.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

Ki 9 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.92 8.92 1.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.8 8.8 1.6 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 8.7 8.7 2.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.33 8.33 4.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.55 7.55 28.2 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.76 6.76 175.1 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 6.66 6.66 220.2 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.36 6.36 432.4 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.03 6.03 935.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.2 nM 8.92 Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hypocampus membr... 8667368
Alpha-1B adrenergic receptor Ki = 1.58 nM 8.8 Binding affinity towards Alpha-1B adrenergic receptor hamster smooth muscle usin... 8667368
Alpha-1A adrenergic receptor Ki = 2.02 nM 8.7 Binding affinity towards Alpha-1A adrenergic receptor in bovine brain using [3H]... 8667368
Alpha-1A adrenergic receptor Ki = 4.66 nM 8.33 Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampus (+ 10 u... 8667368
Adrenergic receptor alpha-1 Ki = 28.25 nM 7.55 Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex usin... 8667368
Alpha-1D adrenergic receptor Ki = 175.1 nM 6.76 Binding affinity towards Alpha-1D adrenergic receptor in rat brain using [3H]pra... 8667368
Alpha-1B adrenergic receptor Ki = 220.2 nM 6.66 Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]pra... 8667368
Adrenergic receptor alpha-2 Ki = 432.4 nM 6.36 Binding affinity towards Alpha-2 adrenergic receptor in rat cerebral cortex usin... 8667368
D(2) dopamine receptor Ki = 935.1 nM 6.03 In vitro inhibitory activity against [3H]raclopride binding to Dopamine receptor... 8667368

Literature References

PubMed DOI Target Context # Activities
8667368 10.1021/jm960069a Alpha-1A adrenergic receptor 2
8667368 10.1021/jm960069a Alpha-1B adrenergic receptor 2
8667368 10.1021/jm960069a Adrenergic receptor alpha-1 1
8667368 10.1021/jm960069a Adrenergic receptor alpha-2 1
8667368 10.1021/jm960069a 5-hydroxytryptamine receptor 1A 1
8667368 10.1021/jm960069a D(2) dopamine receptor 1
8667368 10.1021/jm960069a Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine