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Compound Detail

CHEMBL133902

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OC1(c2ccccc2)c2ccccc2C2=NCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133902
Phase Preclinical
Structure Type MOL
InChI Key AYCFVKGYERYDRT-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
1.96
ALogP
3
HBA
1
HBD
35.8
PSA (Ų)
0.84
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 C16H14N2O
MW 250.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.17

Activity Summary

IC50 7 meas. best 8.55
Ki 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.55 8.55 2.8 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.18 7.1125 66.0 4
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.0 7.0 100.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.14 6.14 730.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.97 5.97 1070.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.75 5.75 1760.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.67 5.67 2140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 2.8 nM 8.55 Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter ... 12213053
Sodium-dependent dopamine transporter IC50 = 66.0 nM 7.18 Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putam... 12213055
Sodium-dependent dopamine transporter IC50 = 66.0 nM 7.18 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain 8960553
Sodium-dependent dopamine transporter IC50 = 66.0 nM 7.18 Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal memb... 12213053
Sodium-dependent noradrenaline transporter Ki = 100.0 nM 7.0 Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in ... 12213053
Sodium-dependent dopamine transporter IC50 = 124.0 nM 6.91 Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal ti... 8960553
Sodium-dependent dopamine transporter IC50 = 730.0 nM 6.14 Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter... 12213053
Sodium-dependent dopamine transporter Ki = 1070.0 nM 5.97 Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells 12213053
Sodium-dependent serotonin transporter Ki = 1760.0 nM 5.75 Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells 12213053
Sodium-dependent serotonin transporter IC50 = 2140.0 nM 5.67 Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (h... 12213053

Literature References

PubMed DOI Target Context # Activities
12213053 10.1021/jm010302r Unchecked 4
8960553 10.1021/jm960288w Sodium-dependent dopamine transporter 3
12213053 10.1021/jm010302r Sodium-dependent dopamine transporter 3
12213053 10.1021/jm010302r Sodium-dependent serotonin transporter 2
12213053 10.1021/jm010302r Sodium-dependent noradrenaline transporter 2
12213055 10.1021/jm0102093 Sodium-dependent dopamine transporter 1
12213053 10.1021/jm010302r Monoamine transporters; serotonin & dopamine 1
12213053 10.1021/jm010302r Monoamine transporters; Norepinephrine & dopamine 1

Data from ChEMBL 36 via Core Engine