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Compound Detail

CHEMBL342062

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COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342062
Phase Preclinical
Structure Type MOL
InChI Key XBRXTUGRUXGBPX-SJORKVTESA-N
11
Targets
17
Activities
2
Assay Types
0
PK Parameters
12
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 15 meas. best 10.22
Kd 2 meas. best 10.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 10.22 9.355 0.1 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 10.15 9.7267 0.1 3
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 10.12 10.12 0.1 1
Beta-casein
CHEMBL2210
 Ki 9.68 9.68 0.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.23 8.57 0.6 2
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 9.23 9.23 0.6 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.28 8.28 5.2 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 7.73 7.73 18.6 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 7.57 7.57 26.9 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 7.48 7.48 33.1 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.13 6.13 741.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.08 5.08 8317.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 4.89 4.89 12882.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.06026 nM 10.22 Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in... 29784274
Alpha-1B adrenergic receptor Ki = 0.07079 nM 10.15 Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in... 29784274
Alpha-1D adrenergic receptor Kd = 0.07586 nM 10.12 Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta ... 29784274
Alpha-1B adrenergic receptor Ki = 0.1349 nM 9.87 Compound was tested for binding affinity against human hippocampus Alpha-1B adre... 8917649
Beta-casein Ki = 0.2089 nM 9.68 Compound was tested for binding affinity against native Alpha-1B adrenergic rece... 8917649
Alpha-1A adrenergic receptor Kd = 0.5888 nM 9.23 Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat v... 29784274
Alpha-1A adrenergic receptor Ki = 0.5888 nM 9.23 Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... 29784274
Alpha-1B adrenergic receptor Ki = 0.6918 nM 9.16 Compound was tested for binding affinity against cloned Alpha-1B adrenergic rece... 8917649
Alpha-1D adrenergic receptor Ki = 3.236 nM 8.49 Compound was tested for binding affinity against human hippocampus Alpha-1D adre... 8917649
Adrenergic receptor alpha-1 Ki = 5.248 nM 8.28 Binding affinity against native Alpha-1 adrenergic receptor from rat cerebral co... 8917649
Alpha-1A adrenergic receptor Ki = 12.3 nM 7.91 Compound was tested for binding affinity against human hippocampus Alpha-1A adre... 8917649
Alpha-1A adrenergic receptor Ki = 18.62 nM 7.73 Binding affinity against native Alpha-1A adrenergic receptor from rat hippocampu... 8917649
Alpha-1D adrenergic receptor Ki = 26.92 nM 7.57 Compound was tested for binding affinity against cloned Alpha-1D adrenergic rece... 8917649
Alpha-1A adrenergic receptor Ki = 33.11 nM 7.48 Compound was tested for binding affinity against cloned Alpha-1A adrenergic rece... 8917649
Adrenergic receptor alpha-2 Ki = 741.31 nM 6.13 Binding affinity against native Alpha-2 adrenergic receptor from rat cerebral co... 8917649
D(2) dopamine receptor Ki = 8317.64 nM 5.08 Compound was tested for binding affinity against native Dopamine receptor D2 fro... 8917649
5-hydroxytryptamine receptor 1A Ki = 12882.5 nM 4.89 Binding affinity against native 5-HT1A-receptors from rat hippocampus using radi... 8917649

Literature References

PubMed DOI Target Context # Activities
29784274 10.1016/j.bmc.2018.05.023 Unchecked 6
8917649 10.1021/jm960510x Alpha-1A adrenergic receptor 3
8917649 10.1021/jm960510x Alpha-1B adrenergic receptor 2
8917649 10.1021/jm960510x Alpha-1D adrenergic receptor 2
29784274 10.1016/j.bmc.2018.05.023 Alpha-1A adrenergic receptor 2
29784274 10.1016/j.bmc.2018.05.023 Alpha-1B adrenergic receptor 2
29784274 10.1016/j.bmc.2018.05.023 Alpha-1D adrenergic receptor 2
8917649 10.1021/jm960510x Adrenergic receptor alpha-1 1
8917649 10.1021/jm960510x Beta-casein 1
8917649 10.1021/jm960510x Adrenergic receptor alpha-2 1
8917649 10.1021/jm960510x 5-hydroxytryptamine receptor 1A 1
8917649 10.1021/jm960510x D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine