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Compound Detail

CHEMBL73461

IRINDALONE
🧪 Phase II
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🧪 Phase II
O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73461
Name IRINDALONE
Phase Phase II
Structure Type MOL
InChI Key GHAMYXPEZSUOCU-XZOQPEGZSA-N

Known Names

Irindalona Irindalone
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
2
Known Names

Molecular Properties

408.5
MW (Da)
3.05
ALogP
3
HBA
1
HBD
38.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C24H29FN4O
MW 408.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.79

Activity Summary

IC50 16 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.59 7.4467 2.6 3
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 8.47 7.9225 3.4 4
Norepinephrine transporter
CHEMBL304
 IC50 7.36 6.01 44.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.0 5.8 100.0 2
D(2) dopamine receptor
CHEMBL339
 IC50 6.4 6.135 400.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 IC50 = 2.6 nM 8.59 Displacement of [3H]prazosin from alpha-1 adrenoceptors in whole rat brain membr... 8410990
Serotonin 2 (5-HT2) receptor IC50 = 3.4 nM 8.47 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat cortic... 8410990
Serotonin 2 (5-HT2) receptor IC50 = 3.4 nM 8.47 Inhibition of [3H]spiperone binding to 5-hydroxytryptamine 2 receptor from rat c... 2903929
Serotonin 2 (5-HT2) receptor IC50 = 3.4 nM 8.47 Binding affinity at serotonin 5-hydroxytryptamine 2 receptor by [3H]ketanserin d... 8151622
Adrenergic receptor alpha-1 IC50 = 26.0 nM 7.58 Inhibition of [3H]prazosin binding to alpha-1 adrenergic receptor from rat corti... 2903929
Norepinephrine transporter IC50 = 44.0 nM 7.36 In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes 2903929
Sodium-dependent dopamine transporter IC50 = 100.0 nM 7.0 In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes 2903929
D(2) dopamine receptor IC50 = 400.0 nM 6.4 Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membran... 8410990
D(2) dopamine receptor IC50 = 400.0 nM 6.4 Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal me... 2903929
D(2) dopamine receptor IC50 = 400.0 nM 6.4 Binding affinity at dopamine D2 receptor by [3H]spiperone displacement. 8151622
Serotonin 2 (5-HT2) receptor IC50 = 520.0 nM 6.28 Inhibition of [3H]spiperone binding to 5-hydroxytryptamine 2 receptor from rat c... 2903929
Adrenergic receptor alpha-1 IC50 = 670.0 nM 6.17 Inhibition of [3H]prazosin binding to alpha-1 adrenergic receptor from rat corti... 2903929
D(2) dopamine receptor IC50 = 4600.0 nM 5.34 Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal me... 2903929
Sodium-dependent serotonin transporter IC50 = 14000.0 nM 4.85 In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes 2903929
Norepinephrine transporter IC50 = 22000.0 nM 4.66 In vitro inhibition of [3H]norepinephrine uptake in rat brain synaptosomes 2903929
Sodium-dependent dopamine transporter IC50 = 25000.0 nM 4.6 In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes 2903929

Literature References

PubMed DOI Target Context # Activities
2903929 10.1021/jm00120a003 Rattus norvegicus 11
8410990 10.1021/jm00071a007 Rattus norvegicus 3
2903929 10.1021/jm00120a003 Mus musculus 2
2903929 10.1021/jm00120a003 Serotonin 2 (5-HT2) receptor 2
2903929 10.1021/jm00120a003 D(2) dopamine receptor 2
2903929 10.1021/jm00120a003 Adrenergic receptor alpha-1 2
2903929 10.1021/jm00120a003 Norepinephrine transporter 2
2903929 10.1021/jm00120a003 Sodium-dependent dopamine transporter 2
2903929 10.1021/jm00120a003 Sodium-dependent serotonin transporter 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
8410990 10.1021/jm00071a007 Serotonin 2 (5-HT2) receptor 1
8410990 10.1021/jm00071a007 D(2) dopamine receptor 1
8410990 10.1021/jm00071a007 Adrenergic receptor alpha-1 1
8151622 10.1021/jm00033a013 Serotonin 2 (5-HT2) receptor 1
8151622 10.1021/jm00033a013 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine