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Compound Detail

CHEMBL1744121

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CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744121
Phase Preclinical
Structure Type MOL
InChI Key IYORGOXMPWDJAV-SPIKMXEPSA-N
Parent Compound CHEMBL94812
Active Moiety CHEMBL94812
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

485.1
MW (Da)
4.82
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42ClFN4O9
MW 717.19
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.75

Activity Summary

IC50 13 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 8.96 8.1633 1.1 3
Rattus norvegicus
CHEMBL376
 IC50 7.3 6.43 50.0 4
D(2) dopamine receptor
CHEMBL339
 IC50 6.7 6.38 200.0 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.68 6.5767 210.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor IC50 = 1.1 nM 8.96 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat cortic... 8410990
Serotonin 2 (5-HT2) receptor IC50 = 3.9 nM 8.41 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat cortic... 8410990
Rattus norvegicus IC50 = 50.0 nM 7.3 Tested for inhibition of norepinephrine uptake in rat brain membranes 8410990
Rattus norvegicus IC50 = 70.0 nM 7.16 Tested for inhibition of dopamine uptake in rat brain membranes 8410990
Serotonin 2 (5-HT2) receptor IC50 = 75.0 nM 7.12 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat cortic... 8410990
D(2) dopamine receptor IC50 = 200.0 nM 6.7 Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membran... 8410990
Adrenergic receptor alpha-1 IC50 = 210.0 nM 6.68 Displacement of [3H]prazosin from alpha-1 adrenoceptors in whole rat brain membr... 8410990
Adrenergic receptor alpha-1 IC50 = 260.0 nM 6.58 Displacement of [3H]prazosin from alpha-1 adrenoceptors in whole rat brain membr... 8410990
D(2) dopamine receptor IC50 = 280.0 nM 6.55 Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membran... 8410990
Adrenergic receptor alpha-1 IC50 = 340.0 nM 6.47 Displacement of [3H]prazosin from alpha-1 adrenoceptors in whole rat brain membr... 8410990
D(2) dopamine receptor IC50 = 1300.0 nM 5.89 Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membran... 8410990
Rattus norvegicus IC50 = 1900.0 nM 5.72 Tested for inhibition of dopamine uptake in rat brain membranes 8410990
Rattus norvegicus IC50 = 2900.0 nM 5.54 Tested for inhibition of norepinephrine uptake in rat brain membranes 8410990

Literature References

PubMed DOI Target Context # Activities
8410990 10.1021/jm00071a007 Rattus norvegicus 9
8410990 10.1021/jm00071a007 Serotonin 2 (5-HT2) receptor 3
8410990 10.1021/jm00071a007 D(2) dopamine receptor 3
8410990 10.1021/jm00071a007 Adrenergic receptor alpha-1 3

Data from ChEMBL 36 via Core Engine