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Compound Detail

CHEMBL313251

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CC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313251
Phase Preclinical
Structure Type MOL
InChI Key GUTLHNWEBBMLCC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

593.7
MW (Da)
5.32
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.29
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 C36H39N3O5
MW 593.72
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.38

Activity Summary

Ki 7 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.7 6.7 199.5 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.5 6.5 316.2 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.11 6.11 776.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.01 6.01 977.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.93 5.93 1174.9 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.76 5.76 1737.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2B adrenergic receptor Ki = 199.53 nM 6.7 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-1A adrenergic receptor Ki = 316.23 nM 6.5 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 316.23 nM 6.5 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-2C adrenergic receptor Ki = 776.25 nM 6.11 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-1B adrenergic receptor Ki = 977.24 nM 6.01 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-2A adrenergic receptor Ki = 1174.9 nM 5.93 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-1D adrenergic receptor Ki = 1737.8 nM 5.76 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 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