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Compound Detail

CHEMBL611379

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COC[C@H]1[C@@H]2CNC[C@@]21c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611379
Phase Preclinical
Structure Type MOL
InChI Key VNJFIBFHISUZRV-YESZJQIVSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.57
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO
MW 253.34
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.77

Activity Summary

Ki 6 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.8 8.85 0.2 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 9.0 7.75 1.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.3 6.85 50.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.1585 nM 9.8 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent noradrenaline transporter Ki = 1.0 nM 9.0 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent serotonin transporter Ki = 12.59 nM 7.9 Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... 20170186
Sodium-dependent dopamine transporter Ki = 50.12 nM 7.3 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186
Sodium-dependent noradrenaline transporter Ki = 316.23 nM 6.5 Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... 20170186
Sodium-dependent dopamine transporter Ki = 398.11 nM 6.4 Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... 20170186

Literature References

PubMed DOI Target Context # Activities
20170186 10.1021/jm901818u Sodium-dependent dopamine transporter 2
20170186 10.1021/jm901818u Sodium-dependent noradrenaline transporter 2
20170186 10.1021/jm901818u Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine