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Compound Detail

CHEMBL327775

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

Basic Information

ChEMBL ID CHEMBL327775
Phase Preclinical
Structure Type MOL
InChI Key JAXIKFIDJJLTAT-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

575.7
MW (Da)
5.94
ALogP
6
HBA
2
HBD
111.3
PSA (Ų)
0.19
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 C35H37N5O3
MW 575.71
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.04

Activity Summary

Ki 7 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.25 7.25 56.2 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.78 6.78 166.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.36 6.36 436.5 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.32 6.32 478.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.2 6.2 631.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.08 6.08 831.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 56.23 nM 7.25 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 56.23 nM 7.25 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-1B adrenergic receptor Ki = 165.96 nM 6.78 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-1D adrenergic receptor Ki = 436.52 nM 6.36 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-2C adrenergic receptor Ki = 478.63 nM 6.32 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-2A adrenergic receptor Ki = 630.96 nM 6.2 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-2B adrenergic receptor Ki = 831.76 nM 6.08 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