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Compound Detail

CHEMBL132955

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OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132955
Phase Preclinical
Structure Type MOL
InChI Key JOBHARMVZDXCRY-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

353.6
MW (Da)
3.92
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 C16H11Cl3N2O
MW 353.64
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.24

Activity Summary

IC50 6 meas. best 8.22
Ki 3 meas. best 8.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.98 8.98 1.1 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.22 8.22 6.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.0 8.0 10.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.87 7.8633 13.6 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.4 7.4 40.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.35 6.35 444.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.87 5.87 1347.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1.05 nM 8.98 Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells 12213053
Sodium-dependent dopamine transporter IC50 = 6.0 nM 8.22 Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter... 12213053
Sodium-dependent noradrenaline transporter IC50 = 10.0 nM 8.0 Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter ... 12213053
Sodium-dependent dopamine transporter IC50 = 13.6 nM 7.87 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain 8960553
Sodium-dependent dopamine transporter IC50 = 13.6 nM 7.87 Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal memb... 12213053
Sodium-dependent dopamine transporter IC50 = 14.0 nM 7.85 Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putam... 12213055
Sodium-dependent noradrenaline transporter Ki = 40.0 nM 7.4 Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in ... 12213053
Sodium-dependent serotonin transporter IC50 = 444.0 nM 6.35 Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (h... 12213053
Sodium-dependent serotonin transporter Ki = 1347.0 nM 5.87 Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells 12213053

Literature References

PubMed DOI Target Context # Activities
12213053 10.1021/jm010302r Unchecked 4
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
8960553 10.1021/jm960288w 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