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Compound Detail

CHEMBL301707

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COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301707
Phase Preclinical
Structure Type MOL
InChI Key AQASGOHUMGAWJJ-UHFFFAOYSA-N
6
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.00
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O3
MW 419.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

Ki 19 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.68 9.68 0.2 3
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 9.68 9.68 0.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.57 9.56 0.3 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.44 9.44 0.4 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.74 8.74 1.8 4
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.3 7.3 50.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.21 nM 9.68 Alpha-1-adrenergic receptor binding affinity of the compound, value taken from l... 11405649
Adrenergic receptor alpha-1 Ki = 0.21 nM 9.68 Inhibition of [3H]prazosin binding to Alpha-1 adrenergic receptor from rat corte... 15801833
Adrenergic receptor alpha-1 Ki = 0.21 nM 9.68 Displacement of [3H]prazosin from alpha1-ARs in CRL:CD(SD)BR-COBS rat brain cort... 21802308
Alpha-1A adrenergic receptor Ki = 0.21 nM 9.68 Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]praz... 1648138
Alpha-1A adrenergic receptor Ki = 0.2692 nM 9.57 Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed i... 21514979
Alpha-1A adrenergic receptor Ki = 0.2692 nM 9.57 Binding affinity to adrenergic alpha1A receptor 21514979
Alpha-1A adrenergic receptor Ki = 0.2884 nM 9.54 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expr... 17027264
Alpha-1D adrenergic receptor Ki = 0.3631 nM 9.44 Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed ... 21514979
Alpha-1D adrenergic receptor Ki = 0.3631 nM 9.44 Binding affinity to adrenergic Alpha-1D receptor 21514979
Alpha-1D adrenergic receptor Ki = 0.3631 nM 9.44 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expr... 17027264
Alpha-1B adrenergic receptor Ki = 1.82 nM 8.74 In vitro binding affinity at human Alpha-1B adrenergic receptor. 12825930
Alpha-1B adrenergic receptor Ki = 1.82 nM 8.74 Displacement of [125I]BE2254 from human cloned adrenergic alpha 1B receptor expr... 17027264
Alpha-1B adrenergic receptor Ki = 1.82 nM 8.74 Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed ... 21514979
Alpha-1B adrenergic receptor Ki = 1.82 nM 8.74 Binding affinity to adrenergic Alpha-1B receptor 21514979
5-hydroxytryptamine receptor 1A Ki = 50.0 nM 7.3 Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]... 1648138
5-hydroxytryptamine receptor 1A Ki = 50.0 nM 7.3 Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat ... 15801833
5-hydroxytryptamine receptor 1A Ki = 50.0 nM 7.3 Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippoca... 21802308

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21514979 10.1016/j.ejmech.2011.03.054 Alpha-1D adrenergic receptor 2
21514979 10.1016/j.ejmech.2011.03.054 Alpha-1B adrenergic receptor 2
21514979 10.1016/j.ejmech.2011.03.054 Alpha-1A adrenergic receptor 2
17027264 10.1016/j.bmcl.2006.09.034 Alpha-1D adrenergic receptor 2
17027264 10.1016/j.bmcl.2006.09.034 Alpha-1B adrenergic receptor 2
17027264 10.1016/j.bmcl.2006.09.034 Alpha-1A adrenergic receptor 2
15801833 10.1021/jm040870h 5-hydroxytryptamine receptor 1A 1
21802308 10.1016/j.bmc.2011.06.043 Adrenergic receptor alpha-1 1
15801833 10.1021/jm040870h Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
1648138 10.1021/jm00110a014 Alpha-1A adrenergic receptor 1
15801833 10.1021/jm040870h Adrenergic receptor alpha-1 1
12825930 10.1021/jm0307741 Rattus norvegicus 1
12825930 10.1021/jm0307741 Alpha-1D adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1B adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1A adrenergic receptor 1
11405649 10.1021/jm010821u Adrenergic receptor alpha-1 1
1648138 10.1021/jm00110a014 Beta-2 adrenergic receptor 1
1648138 10.1021/jm00110a014 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine