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Compound Detail

CHEMBL2112057

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OC1C[C@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112057
Phase Preclinical
Structure Type MOL
InChI Key DTTQTDUZOHHUFF-DDJHWDJXSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.31
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28FNO2
MW 405.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.11

Activity Summary

IC50 4 meas. best 7.11
Ki 3 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 7.15 7.15 71.0 1
Norepinephrine transporter
CHEMBL304
 IC50 7.11 7.11 77.3 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.79 6.79 162.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.66 6.505 218.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.58 5.58 2650.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.53 5.53 2950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 71.0 nM 7.15 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE 16033275
Norepinephrine transporter IC50 = 77.3 nM 7.11 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE 16033275
Sodium-dependent dopamine transporter Ki = 162.0 nM 6.79 Inhibition of rat brain dopamine transporter as accumulation of [3H]DA 16033275
Sodium-dependent dopamine transporter IC50 = 218.0 nM 6.66 Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation 16033275
Sodium-dependent dopamine transporter IC50 = 443.0 nM 6.35 Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter 16033275
Sodium-dependent serotonin transporter Ki = 2650.0 nM 5.58 Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT 16033275
Sodium-dependent serotonin transporter IC50 = 2950.0 nM 5.53 Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation 16033275

Literature References

PubMed DOI Target Context # Activities
16033275 10.1021/jm049021k Sodium-dependent dopamine transporter 3
16033275 10.1021/jm049021k Sodium-dependent serotonin transporter 2
16033275 10.1021/jm049021k Norepinephrine transporter 2
16033275 10.1021/jm049021k Monoamine transporters; Norepinephrine & serotonin 1
16033275 10.1021/jm049021k Monoamine transporters; serotonin & dopamine 1
16033275 10.1021/jm049021k Monoamine transporters; Norepininephrine & dopamine 1

Data from ChEMBL 36 via Core Engine