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Compound Detail

CHEMBL3392246

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COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392246
Phase Preclinical
Structure Type MOL
InChI Key KPTMOEWLVJTEEX-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

609.7
MW (Da)
6.02
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.13
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 C36H39N3O6
MW 609.72
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.63

Activity Summary

Ki 7 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.48 8.48 3.3 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.07 7.07 85.0 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 Ki 6.87 6.87 135.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.52 6.52 302.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.12 6.12 758.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.99 5.99 1023.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 3.3 nM 8.48 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Alpha-1B adrenergic receptor Ki = 85.0 nM 7.07 Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express... 7562902
Voltage-dependent L-type calcium channel subunit alpha-1C Ki = 135.0 nM 6.87 Inhibition of [3H]nitrendipine binding to membrane homogenates of of rat cardiac... 7562902
Alpha-1D adrenergic receptor Ki = 302.0 nM 6.52 Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express... 7562902
Alpha-2B adrenergic receptor Ki = 758.0 nM 6.12 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-2A adrenergic receptor Ki = 1023.0 nM 5.99 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 7562902
Alpha-2C adrenergic receptor Ki = 1700.0 nM 5.77 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902

Literature References

PubMed DOI Target Context # Activities
7562902 10.1021/jm00019a001 Alpha-1A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-1D adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2A adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2B adrenergic receptor 1
7562902 10.1021/jm00019a001 Alpha-2C adrenergic receptor 1
7562902 10.1021/jm00019a001 Voltage-dependent L-type calcium channel subunit alpha-1C 1

Data from ChEMBL 36 via Core Engine