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Compound Detail

CHEMBL338029

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Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCCCO[N+](=O)[O-])CC3)cccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338029
Phase Preclinical
Structure Type MOL
InChI Key OTPCOGQCPMOGMX-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

600.7
MW (Da)
4.69
ALogP
9
HBA
1
HBD
127.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N4O7
MW 600.67
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.85

Activity Summary

Ki 5 meas. best 10.03
Kd 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 10.03 10.03 0.1 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.92 8.92 1.2 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 8.64 8.64 2.3 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.46 8.46 3.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.14 8.14 7.2 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.09 7.09 81.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.094 nM 10.03 Inhibition of [3H]prazosin binding to cloned human Alpha-1A adrenergic receptor ... 12904082
Alpha-1B adrenergic receptor Ki = 1.2 nM 8.92 Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor... 12904082
Alpha-1A adrenergic receptor Kd = 2.291 nM 8.64 Functional Alpha-1A adrenergic receptor antagonistic activity of noradrenaline i... 12904082
Alpha-1D adrenergic receptor Ki = 3.5 nM 8.46 Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor... 12904082
5-hydroxytryptamine receptor 1A Ki = 7.2 nM 8.14 Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotoner... 12904082
Adrenergic receptor alpha-2 Ki = 81.8 nM 7.09 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