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Compound Detail

CHEMBL2112061

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OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112061
Phase Preclinical
Structure Type MOL
InChI Key FLDLQCILZSMNPF-BGTNVORWSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.27
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.66
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 C25H26FNO2
MW 391.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.06

Activity Summary

IC50 4 meas. best 7.88
Ki 3 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 7.91 7.91 12.2 1
Norepinephrine transporter
CHEMBL304
 IC50 7.88 7.88 13.3 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.9 6.9 125.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.77 6.64 169.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.22 6.22 607.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.17 6.17 676.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 12.2 nM 7.91 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE 16033275
Norepinephrine transporter IC50 = 13.3 nM 7.88 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE 16033275
Sodium-dependent dopamine transporter Ki = 125.0 nM 6.9 Inhibition of rat brain dopamine transporter as accumulation of [3H]DA 16033275
Sodium-dependent dopamine transporter IC50 = 169.0 nM 6.77 Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation 16033275
Sodium-dependent dopamine transporter IC50 = 308.0 nM 6.51 Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter 16033275
Sodium-dependent serotonin transporter Ki = 607.0 nM 6.22 Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT 16033275
Sodium-dependent serotonin transporter IC50 = 676.0 nM 6.17 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