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Compound Detail

CHEMBL315392

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

Basic Information

ChEMBL ID CHEMBL315392
Phase Preclinical
Structure Type MOL
InChI Key SNLNBLRAKFOCGE-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

621.8
MW (Da)
5.51
ALogP
6
HBA
2
HBD
107.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H43N5O4
MW 621.78
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.90

Activity Summary

Ki 7 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.23 7.23 58.9 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.09 6.09 812.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.02 6.02 955.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.93 5.93 1174.9 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.77 5.77 1698.2 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.74 5.74 1819.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 58.88 nM 7.23 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 58.88 nM 7.23 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-2C adrenergic receptor Ki = 812.83 nM 6.09 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-2A adrenergic receptor Ki = 954.99 nM 6.02 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-1B adrenergic receptor Ki = 1174.9 nM 5.93 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-1D adrenergic receptor Ki = 1698.24 nM 5.77 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-2B adrenergic receptor Ki = 1819.7 nM 5.74 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B 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