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Compound Detail

CHEMBL338608

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Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338608
Phase Preclinical
Structure Type MOL
InChI Key NXDKJWPLVWUKRS-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

609.7
MW (Da)
4.22
ALogP
9
HBA
1
HBD
128.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H35N5O6
MW 609.68
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.89

Activity Summary

Ki 5 meas. best 9.8
Kd 1 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.8 9.8 0.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.8 8.8 1.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.38 8.38 4.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.33 8.33 4.7 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 8.21 8.21 6.2 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.27 7.27 53.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.16 nM 9.8 Inhibition of [3H]prazosin binding to cloned human Alpha-1A adrenergic receptor ... 12904082
5-hydroxytryptamine receptor 1A Ki = 1.6 nM 8.8 Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotoner... 12904082
Alpha-1D adrenergic receptor Ki = 4.2 nM 8.38 Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor... 12904082
Alpha-1B adrenergic receptor Ki = 4.7 nM 8.33 Inhibition of [3H]prazosin binding to cloned human Alpha-1B adrenergic receptor ... 12904082
Alpha-1A adrenergic receptor Kd = 6.166 nM 8.21 Functional Alpha-1A adrenergic receptor antagonistic activity of noradrenaline i... 12904082
Adrenergic receptor alpha-2 Ki = 53.5 nM 7.27 Inhibition of [3H]- rauwolscine binding to alpha-2 adrenergic receptor in membra... 12904082

Literature References

PubMed DOI Target Context # Activities
12904082 10.1021/jm030825u Alpha-1A adrenergic receptor 2
12904082 10.1021/jm030825u Alpha-1B adrenergic receptor 1
12904082 10.1021/jm030825u Alpha-1D adrenergic receptor 1
12904082 10.1021/jm030825u Adrenergic receptor alpha-2 1
12904082 10.1021/jm030825u 5-hydroxytryptamine receptor 1A 1
12904082 10.1021/jm030825u NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine