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Compound Detail

CHEMBL2112060

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O[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112060
Phase Preclinical
Structure Type MOL
InChI Key KVFPFYVUWUNGRU-YDUIRMPASA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
4.13
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.68
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 C25H27NO2
MW 373.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.39

Activity Summary

IC50 4 meas. best 6.02
Ki 3 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.14 6.14 716.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.02 5.96 962.0 2
Norepinephrine transporter
CHEMBL304
 Ki 5.54 5.54 2890.0 1
Norepinephrine transporter
CHEMBL304
 IC50 5.49 5.49 3220.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.4 5.4 3970.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.36 5.36 4420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 716.0 nM 6.14 Inhibition of rat brain dopamine transporter as accumulation of [3H]DA 16033275
Sodium-dependent dopamine transporter IC50 = 962.0 nM 6.02 Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation 16033275
Sodium-dependent dopamine transporter IC50 = 1250.0 nM 5.9 Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter 16033275
Norepinephrine transporter Ki = 2890.0 nM 5.54 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE 16033275
Norepinephrine transporter IC50 = 3220.0 nM 5.49 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE 16033275
Sodium-dependent serotonin transporter Ki = 3970.0 nM 5.4 Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT 16033275
Sodium-dependent serotonin transporter IC50 = 4420.0 nM 5.36 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