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Compound Detail

CHEMBL307717

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CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307717
Phase Preclinical
Structure Type MOL
InChI Key BOFPIRRSGDHUCZ-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.79
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N2
MW 328.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.30

Activity Summary

IC50 15 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 8.28 7.25 5.3 3
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 8.11 8.11 7.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.66 7.66 22.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.55 6.1583 28.0 6
D(2) dopamine receptor
CHEMBL339
 IC50 7.51 6.995 31.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 5.3 nM 8.28 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
Serotonin 2 (5-HT2) receptor IC50 = 7.7 nM 8.11 Inhibition of [3H]spiperone binding to 5-hydroxytryptamine 2 receptor from rat c... 2903929
D(1A) dopamine receptor IC50 = 12.0 nM 7.92 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
Adrenergic receptor alpha-1 IC50 = 22.0 nM 7.66 Inhibition of [3H]prazosin binding to alpha-1 adrenergic receptor from rat corti... 2903929
Rattus norvegicus IC50 = 28.0 nM 7.55 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
D(2) dopamine receptor IC50 = 31.0 nM 7.51 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 81.0 nM 7.09 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
D(2) dopamine receptor IC50 = 91.0 nM 7.04 Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal me... 2903929
D(2) dopamine receptor IC50 = 91.0 nM 7.04 Binding affinity against dopamine receptor D2 7473566
D(2) dopamine receptor IC50 = 410.0 nM 6.39 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 610.0 nM 6.21 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 1700.0 nM 5.77 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
D(1A) dopamine receptor IC50 = 2800.0 nM 5.55 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
Rattus norvegicus IC50 = 3900.0 nM 5.41 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 12000.0 nM 4.92 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566

Literature References

PubMed DOI Target Context # Activities
7473566 10.1021/jm00022a004 Rattus norvegicus 6
2903929 10.1021/jm00120a003 Rattus norvegicus 4
7473566 10.1021/jm00022a004 D(1A) dopamine receptor 3
7473566 10.1021/jm00022a004 D(2) dopamine receptor 3
7473566 10.1021/jm00022a004 Dopamine receptors; D1 & D2 3
2903929 10.1021/jm00120a003 Mus musculus 1
2903929 10.1021/jm00120a003 Serotonin 2 (5-HT2) receptor 1
2903929 10.1021/jm00120a003 D(2) dopamine receptor 1
2903929 10.1021/jm00120a003 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine