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Compound Detail

CHEMBL117047

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COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117047
Phase Preclinical
Structure Type MOL
InChI Key UPWOCOQLXHPHGS-YRNVUSSQSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.10
ALogP
4
HBA
0
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO2S
MW 303.43
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.06

Activity Summary

Ki 6 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 8.31 8.31 4.9 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.75 6.75 179.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.39 6.39 403.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 4.9 nM 8.31 Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transpo... 14505672
Norepinephrine transporter Ki = 4.9 nM 8.31 Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occ... 11909701
Sodium-dependent serotonin transporter Ki = 179.0 nM 6.75 Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of ... 14505672
Sodium-dependent serotonin transporter Ki = 179.0 nM 6.75 Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain 11909701
Sodium-dependent dopamine transporter Ki = 403.0 nM 6.39 Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat ... 14505672
Sodium-dependent dopamine transporter Ki = 403.0 nM 6.39 Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum 11909701

Literature References

PubMed DOI Target Context # Activities
14505672 10.1016/s0960-894x(03)00786-8 Unchecked 3
14505672 10.1016/s0960-894x(03)00786-8 No relevant target 2
14505672 10.1016/s0960-894x(03)00786-8 Sodium-dependent dopamine transporter 1
14505672 10.1016/s0960-894x(03)00786-8 Sodium-dependent serotonin transporter 1
14505672 10.1016/s0960-894x(03)00786-8 Norepinephrine transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Sodium-dependent dopamine transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Sodium-dependent serotonin transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Norepinephrine transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Monoamine transporters; serotonin & dopamine 1
11909701 10.1016/s0960-894x(02)00103-8 Monoamine transporters; Norepininephrine & dopamine 1
11909701 10.1016/s0960-894x(02)00103-8 Monoamine transporters; Norepinephrine & serotonin 1

Data from ChEMBL 36 via Core Engine