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Compound Detail

CHEMBL95636

TEFLUDAZINE
🧪 Phase II
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🧪 Phase II
OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95636
Name TEFLUDAZINE
Phase Phase II
Structure Type MOL
InChI Key JSBWGXQXCRYYTG-PZJWPPBQSA-N

Known Names

LU-18-012 Tefludazina Tefludazine
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
3
Known Names

Molecular Properties

408.4
MW (Da)
4.03
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C22H24F4N2O
MW 408.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

IC50 12 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 8.55 8.38 2.8 3
D(2) dopamine receptor
CHEMBL339
 IC50 8.0 7.87 10.0 5
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.77 7.77 17.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 7.72 7.72 19.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.66 5.24 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor IC50 = 2.8 nM 8.55 Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2 receptors. 1348090
Serotonin 2 (5-HT2) receptor IC50 = 3.1 nM 8.51 Binding affinity at serotonin 5-hydroxytryptamine 2 receptor by [3H]ketanserin d... 8151622
Serotonin 2 (5-HT2) receptor IC50 = 8.4 nM 8.08 Inhibition of [3H]spiperone binding to 5-hydroxytryptamine 2 receptor from rat c... 2903929
D(2) dopamine receptor IC50 = 10.0 nM 8.0 Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor 1348090
D(2) dopamine receptor IC50 = 14.0 nM 7.85 Binding affinity against Dopamine receptor D2 using [3H]spiroperidol 2892932
D(2) dopamine receptor IC50 = 14.0 nM 7.85 Binding affinity at dopamine D2 receptor by [3H]spiperone displacement. 8151622
D(2) dopamine receptor IC50 = 14.0 nM 7.85 Binding affinity towardst dopamine D2 receptor by displacement of [3H]-SPI radio... 8411003
D(2) dopamine receptor IC50 = 16.0 nM 7.8 Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal me... 2903929
Adrenergic receptor alpha-1 IC50 = 17.0 nM 7.77 Inhibition of [3H]prazosin binding to alpha-1 adrenergic receptor from rat corti... 2903929
D(1A) dopamine receptor IC50 = 19.0 nM 7.72 Binding affinity towards dopamine receptor D1 by displacement of [3H]-SCH- radio... 8411003
Rattus norvegicus IC50 = 2200.0 nM 5.66 Inhibition of [3H]-dopamine uptake in rat brain synaptosomes 2892932
Rattus norvegicus IC50 = 15000.0 nM 4.82 Inhibition of [3H]norepinephrine uptake in rat brain synaptosomes 2892932

Literature References

PubMed DOI Target Context # Activities
2903929 10.1021/jm00120a003 Rattus norvegicus 8
1348090 10.1021/jm00084a014 D(2) dopamine receptor 3
2892932 10.1021/jm00397a006 Rattus norvegicus 2
2892932 10.1021/jm00397a006 D(2) dopamine receptor 1
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
8151622 10.1021/jm00033a013 Serotonin 2 (5-HT2) receptor 1
8151622 10.1021/jm00033a013 D(2) dopamine receptor 1
1348090 10.1021/jm00084a014 Rattus norvegicus 1
1348090 10.1021/jm00084a014 Serotonin 2 (5-HT2) receptor 1
8411003 10.1021/jm00072a006 D(1A) dopamine receptor 1
8411003 10.1021/jm00072a006 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine