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Compound Detail

CHEMBL334027

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COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(SC)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334027
Phase Preclinical
Structure Type MOL
InChI Key DKEAXYAQHUXDHX-RVDMUPIBSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

411.6
MW (Da)
5.18
ALogP
5
HBA
0
HBD
29.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO2S2
MW 411.59
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.15

Activity Summary

Ki 6 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 6.56 6.56 273.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.78 5.78 1650.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.48 5.48 3320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 273.0 nM 6.56 Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transpo... 14505672
Norepinephrine transporter Ki = 273.0 nM 6.56 Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of ... 15863297
Sodium-dependent dopamine transporter Ki = 1650.0 nM 5.78 Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat ... 14505672
Sodium-dependent dopamine transporter Ki = 1650.0 nM 5.78 Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat s... 15863297
Sodium-dependent serotonin transporter Ki = 3320.0 nM 5.48 Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of ... 14505672
Sodium-dependent serotonin transporter Ki = 3320.0 nM 5.48 Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat... 15863297

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 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
15863297 10.1016/j.bmcl.2005.03.083 Muscarinic acetylcholine receptor 1
15863297 10.1016/j.bmcl.2005.03.083 Sodium-dependent dopamine transporter 1
15863297 10.1016/j.bmcl.2005.03.083 Sodium-dependent serotonin transporter 1
15863297 10.1016/j.bmcl.2005.03.083 Norepinephrine transporter 1
15863297 10.1016/j.bmcl.2005.03.083 Monoamine transporters; serotonin & dopamine 1
15863297 10.1016/j.bmcl.2005.03.083 Monoamine transporters; Norepininephrine & dopamine 1
15863297 10.1016/j.bmcl.2005.03.083 Monoamine transporters; Norepinephrine & serotonin 1

Data from ChEMBL 36 via Core Engine