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Compound Detail

CHEMBL97698

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COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97698
Phase Preclinical
Structure Type MOL
InChI Key XBRXTUGRUXGBPX-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.10
ALogP
8
HBA
1
HBD
107.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O4
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.82

Activity Summary

Ki 12 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-casein
CHEMBL2210
 Ki 9.57 9.57 0.3 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 9.34 9.34 0.5 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 9.28 9.175 0.5 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.25 9.085 0.6 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 9.23 9.23 0.6 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.41 8.41 3.9 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 8.29 8.235 5.1 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.17 6.17 676.1 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.16 5.16 6918.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-casein Ki = 0.2692 nM 9.57 Compound was tested for binding affinity against native Alpha-1B adrenergic rece... 8917649
Alpha-1B adrenergic receptor Ki = 0.46 nM 9.34 Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ... 12519065
Alpha-1D adrenergic receptor Ki = 0.5248 nM 9.28 Compound was tested for binding affinity against cloned Alpha-1D adrenergic rece... 8917649
Adrenergic receptor alpha-1 Ki = 0.5623 nM 9.25 Binding affinity against native Alpha-1 adrenergic receptor from rat cerebral co... 8917649
Alpha-1B adrenergic receptor Ki = 0.5888 nM 9.23 Compound was tested for binding affinity against cloned Alpha-1B adrenergic rece... 8917649
Alpha-1D adrenergic receptor Ki = 0.86 nM 9.07 Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr... 12519065
Adrenergic receptor alpha-1 Ki = 1.2 nM 8.92 Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren... 12519065
Alpha-1A adrenergic receptor Ki = 3.89 nM 8.41 Binding affinity against native Alpha-1A adrenergic receptor from rat hippocampu... 8917649
Alpha-1A adrenergic receptor Ki = 5.1 nM 8.29 Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e... 12519065
Alpha-1A adrenergic receptor Ki = 6.607 nM 8.18 Compound was tested for binding affinity against cloned Alpha-1A adrenergic rece... 8917649
Adrenergic receptor alpha-2 Ki = 676.08 nM 6.17 Binding affinity against native Alpha-2 adrenergic receptor from rat cerebral co... 8917649
5-hydroxytryptamine receptor 1A Ki = 6918.31 nM 5.16 Binding affinity against native 5-HT1A-receptors from rat hippocampus using radi... 8917649

Literature References

PubMed DOI Target Context # Activities
8917649 10.1021/jm960510x Alpha-1A adrenergic receptor 2
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2C 1
8917649 10.1021/jm960510x Adrenergic receptor alpha-1 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 2A 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1B 1
12519065 10.1021/jm020938y 5-hydroxytryptamine receptor 1A 1
12519065 10.1021/jm020938y D(4) dopamine receptor 1
12519065 10.1021/jm020938y D(3) dopamine receptor 1
12519065 10.1021/jm020938y D(2) dopamine receptor 1
12519065 10.1021/jm020938y D(1A) dopamine receptor 1
12519065 10.1021/jm020938y Alpha-1D adrenergic receptor 1
12519065 10.1021/jm020938y Alpha-1B adrenergic receptor 1
12519065 10.1021/jm020938y Alpha-1A adrenergic receptor 1
12519065 10.1021/jm020938y Adrenergic receptor alpha-1 1
8917649 10.1021/jm960510x Alpha-1D adrenergic receptor 1
8917649 10.1021/jm960510x Alpha-1B adrenergic receptor 1
8917649 10.1021/jm960510x D(2) dopamine receptor 1
8917649 10.1021/jm960510x 5-hydroxytryptamine receptor 1A 1
8917649 10.1021/jm960510x Adrenergic receptor alpha-2 1
8917649 10.1021/jm960510x Beta-casein 1

Data from ChEMBL 36 via Core Engine