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Compound Detail

CHEMBL130477

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OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130477
Phase Preclinical
Structure Type MOL
InChI Key ZGLAJTSGABGHND-UHFFFAOYSA-N
6
Targets
20
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

298.8
MW (Da)
3.00
ALogP
3
HBA
1
HBD
35.8
PSA (Ų)
0.88
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 C17H15ClN2O
MW 298.77
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.06

Activity Summary

IC50 14 meas. best 9.0
Ki 6 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.0 8.8 1.0 5
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.77 8.77 1.7 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.43 8.3967 3.7 3
HEK293
CHEMBL614818
 IC50 8.43 8.0067 3.7 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.31 8.31 4.9 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.75 7.745 18.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.41 7.41 39.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.28 7.28 53.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.0 nM 9.0 Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal memb... 12213053
Sodium-dependent dopamine transporter IC50 = 1.0 nM 9.0 Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putam... 12213055
Sodium-dependent dopamine transporter IC50 = 1.4 nM 8.85 Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal ti... 8960553
Sodium-dependent dopamine transporter IC50 = 1.7 nM 8.77 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain 8960553
Sodium-dependent dopamine transporter Ki = 1.7 nM 8.77 Inhibition of [125I]- RTI -55 binding at the Dopamine transporter sites on HEK-h... 12213054
Sodium-dependent dopamine transporter Ki = 1.7 nM 8.77 Ability to displace [125I]- RTI-55 binding at the Dopamine transporter site on H... 12213053
Sodium-dependent dopamine transporter IC50 = 3.7 nM 8.43 Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter... 12213053
HEK293 IC50 = 3.7 nM 8.43 Ability to block the uptake of [3H]- DA(dopamine) in HEK-hDAT cells 12213054
Sodium-dependent dopamine transporter IC50 = 4.2 nM 8.38 Compound was tested for inhibition of [3H]WIN-35428 binding at the dopamine tran... 8960553
Sodium-dependent dopamine transporter IC50 = 4.2 nM 8.38 Ability to displace [3H]WIN-35428 from Dopamine Transporter in guinea pig striat... 12213053
Sodium-dependent dopamine transporter IC50 = 4.2 nM 8.38 Ability to displace [3H]WIN-35428 from dopamine transporter on guinea pig striat... 12213054
HEK293 IC50 = 4.9 nM 8.31 Ability to block the uptake of [3H]NE (norepinephrine) in HEK-hNET cells 12213054
Sodium-dependent noradrenaline transporter IC50 = 4.9 nM 8.31 Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter ... 12213053
Sodium-dependent noradrenaline transporter Ki = 18.0 nM 7.75 Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in ... 12213053
Sodium-dependent noradrenaline transporter Ki = 18.2 nM 7.74 Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in ... 12213054
Sodium-dependent serotonin transporter Ki = 39.0 nM 7.41 Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells 12213053
Sodium-dependent serotonin transporter Ki = 39.0 nM 7.41 Inhibition of [125I]- RTI -55 binding at the Serotonin transporter sites on HEK-... 12213054
HEK293 IC50 = 53.0 nM 7.28 Ability to block the uptake of [3H]- 5- HT(serotonin) in HEK-hSERT cells 12213054
Sodium-dependent serotonin transporter IC50 = 53.0 nM 7.28 Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (h... 12213053
Sodium-dependent serotonin transporter IC50 = 1040.0 nM 5.98 Compound was tested for inhibition of [3H]citalopram binding at the serotonin tr... 8960553

Literature References

PubMed DOI Target Context # Activities
12213053 10.1021/jm010302r Unchecked 5
8960553 10.1021/jm960288w Sodium-dependent dopamine transporter 4
12213053 10.1021/jm010302r Sodium-dependent dopamine transporter 4
12213054 10.1021/jm010301z Sodium-dependent dopamine transporter 3
12213054 10.1021/jm010301z HEK293 3
12213054 10.1021/jm010301z Unchecked 3
12213053 10.1021/jm010302r Sodium-dependent serotonin transporter 2
12213053 10.1021/jm010302r Sodium-dependent noradrenaline transporter 2
8960553 10.1021/jm960288w Norepinephrine transporter 1
8960553 10.1021/jm960288w Monoamine transporters; serotonin & dopamine 1
8960553 10.1021/jm960288w Unchecked 1
8960553 10.1021/jm960288w Sodium-dependent serotonin transporter 1
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
12213054 10.1021/jm010301z Sodium-dependent noradrenaline transporter 1
12213054 10.1021/jm010301z Sodium-dependent serotonin transporter 1
12213054 10.1021/jm010301z Monoamine transporters; serotonin & dopamine 1
12213054 10.1021/jm010301z Monoamine transporters; Norepinephrine & dopamine 1

Data from ChEMBL 36 via Core Engine