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Compound Detail

CHEMBL88628

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

Basic Information

ChEMBL ID CHEMBL88628
Phase Preclinical
Structure Type MOL
InChI Key GJSIQLZDGMIVKC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

606.8
MW (Da)
4.98
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H42N4O4
MW 606.77
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.47

Activity Summary

Ki 7 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.79 7.79 16.2 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.24 6.24 575.4 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.99 5.99 1023.3 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.82 5.82 1513.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.75 5.75 1778.3 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.68 5.68 2089.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 16.22 nM 7.79 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 16.22 nM 7.79 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-2B adrenergic receptor Ki = 575.44 nM 6.24 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-2C adrenergic receptor Ki = 1023.29 nM 5.99 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-1D adrenergic receptor Ki = 1513.56 nM 5.82 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-1B adrenergic receptor Ki = 1778.28 nM 5.75 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-2A adrenergic receptor Ki = 2089.3 nM 5.68 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
- 10.1007/s00044-004-0120-9 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine