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Compound Detail

CHEMBL3323097

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CN1Cc2ccccc2C(c2cc3ccccc3s2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323097
Phase Preclinical
Structure Type MOL
InChI Key OADBNBUTUOPDJD-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
4.48
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NS
MW 279.41
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.63

Activity Summary

Ki 6 meas. best 8.06
IC50 3 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.06 8.0 8.8 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.84 7.365 14.3 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.55 7.485 28.4 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.46 7.46 35.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.42 7.42 38.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 8.8 nM 8.06 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter Ki = 11.5 nM 7.94 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter Ki = 14.3 nM 7.84 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter Ki = 28.4 nM 7.55 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter IC50 = 35.0 nM 7.46 Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after ... 25050161
Sodium-dependent dopamine transporter IC50 = 38.0 nM 7.42 Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1... 25050161
Sodium-dependent noradrenaline transporter Ki = 37.9 nM 7.42 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter IC50 = 130.0 nM 6.89 Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1... 25050161
Sodium-dependent dopamine transporter Ki = 128.0 nM 6.89 Binding Assay: In order to evaluate the relative affinity of the various compoun... -

Literature References

PubMed DOI Target Context # Activities
25050161 10.1021/ml500053b Sodium-dependent noradrenaline transporter 1
25050161 10.1021/ml500053b Sodium-dependent dopamine transporter 1
25050161 10.1021/ml500053b Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine