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

CHEMBL88388

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
CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88388
Phase Preclinical
Structure Type MOL
InChI Key FOGMNVRCPAJQDZ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

591.8
MW (Da)
5.83
ALogP
6
HBA
2
HBD
79.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H41N3O4
MW 591.75
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.46

Activity Summary

Ki 7 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.05 8.05 8.9 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.42 6.42 380.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.42 6.42 380.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.39 6.39 407.4 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.34 6.34 457.1 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.02 6.02 955.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 8.913 nM 8.05 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 8.913 nM 8.05 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-1B adrenergic receptor Ki = 380.19 nM 6.42 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-2B adrenergic receptor Ki = 380.19 nM 6.42 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-2C adrenergic receptor Ki = 407.38 nM 6.39 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-1D adrenergic receptor Ki = 457.09 nM 6.34 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-2A adrenergic receptor Ki = 954.99 nM 6.02 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170

Literature References

PubMed DOI Target Context # Activities
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
- 10.1007/s00044-004-0120-9 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine