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Compound Detail

CHEMBL331545

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CC(C)N1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4cc(Cl)ccc34)CC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331545
Phase Preclinical
Structure Type MOL
InChI Key NIMNILHFXBBMBV-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

483.0
MW (Da)
5.75
ALogP
3
HBA
0
HBD
31.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32ClFN4O
MW 483.03
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

IC50 9 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 8.82 8.82 1.5 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 8.82 8.82 1.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.16 7.16 70.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 IC50 7.16 7.16 70.0 2
D(2) dopamine receptor
CHEMBL339
 IC50 6.89 6.89 130.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor IC50 = 1.5 nM 8.82 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor from rat cort... 1336053
Serotonin 2 (5-HT2) receptor IC50 = 1.5 nM 8.82 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat cortic... 1336054
5-hydroxytryptamine receptor 2A IC50 = 1.5 nM 8.82 Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioliga... 8809161
Adrenergic receptor alpha-1 IC50 = 70.0 nM 7.16 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor of whole rat brain... 1336053
Alpha-1A adrenergic receptor IC50 = 70.0 nM 7.16 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain... 1336054
Alpha-1A adrenergic receptor IC50 = 70.0 nM 7.16 Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]praz... 8809161
D(2) dopamine receptor IC50 = 130.0 nM 6.89 Compound was tested for the displacement of [3H]spiperone from Dopamine receptor... 1336053
D(2) dopamine receptor IC50 = 130.0 nM 6.89 Displacement of [3H]spiperone from Dopamine receptor D2 rat striatal membranes 1336054
D(2) dopamine receptor IC50 = 130.0 nM 6.89 Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in... 8809161

Literature References

PubMed DOI Target Context # Activities
1336053 10.1021/jm00104a006 Rattus norvegicus 4
1336054 10.1021/jm00104a007 Rattus norvegicus 4
8809161 10.1021/jm960159f Rattus norvegicus 4
1336053 10.1021/jm00104a006 Mus musculus 2
1336053 10.1021/jm00104a006 Serotonin 2 (5-HT2) receptor 1
1336053 10.1021/jm00104a006 D(2) dopamine receptor 1
1336053 10.1021/jm00104a006 Adrenergic receptor alpha-1 1
1336054 10.1021/jm00104a007 Serotonin 2 (5-HT2) receptor 1
1336054 10.1021/jm00104a007 D(2) dopamine receptor 1
1336054 10.1021/jm00104a007 Alpha-1A adrenergic receptor 1
8809161 10.1021/jm960159f 5-hydroxytryptamine receptor 2A 1
8809161 10.1021/jm960159f D(2) dopamine receptor 1
8809161 10.1021/jm960159f Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine