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Compound Detail

CHEMBL3392247

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COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392247
Phase Preclinical
Structure Type MOL
InChI Key ZCZTWAKGRMWSEI-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

608.7
MW (Da)
5.59
ALogP
7
HBA
2
HBD
113.8
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 C36H40N4O5
MW 608.74
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.82

Activity Summary

Ki 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.4 9.4 0.4 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 Ki 7.52 7.52 30.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.63 6.63 234.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.37 6.37 426.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.25 6.25 560.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.91 5.91 1230.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.4 nM 9.4 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Voltage-dependent L-type calcium channel subunit alpha-1C Ki = 30.0 nM 7.52 Inhibition of [3H]nitrendipine binding to membrane homogenates of of rat cardiac... 7562902
Alpha-1B adrenergic receptor Ki = 234.0 nM 6.63 Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express... 7562902
Alpha-1D adrenergic receptor Ki = 426.0 nM 6.37 Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express... 7562902
Alpha-2C adrenergic receptor Ki = 560.0 nM 6.25 Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener... 7562902
Alpha-2B adrenergic receptor Ki = 1230.0 nM 5.91 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B... 7562902
Alpha-2A adrenergic receptor Ki = 1550.0 nM 5.81 Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A... 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