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Compound Detail

CHEMBL3323091

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CN1Cc2ccccc2C(c2cc3ccccc3o2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323091
Phase Preclinical
Structure Type MOL
InChI Key HXJTYROTEDEIBT-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
4.01
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.66
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 C18H17NO
MW 263.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.02

Activity Summary

Ki 6 meas. best 7.87
IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.87 7.87 13.5 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.8 7.8 16.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.7 7.7 20.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.04 7.04 92.3 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 13.5 nM 7.87 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter Ki = 13.5 nM 7.87 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter IC50 = 16.0 nM 7.8 Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1... 25050161
Sodium-dependent noradrenaline transporter Ki = 20.0 nM 7.7 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter Ki = 20.0 nM 7.7 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter Ki = 92.3 nM 7.04 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter Ki = 92.3 nM 7.04 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter IC50 = 110.0 nM 6.96 Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after ... 25050161

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