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Compound Detail

CHEMBL334577

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OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334577
Phase Preclinical
Structure Type MOL
InChI Key ADCPRYKGPAHETD-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

348.8
MW (Da)
4.15
ALogP
3
HBA
1
HBD
35.8
PSA (Ų)
0.72
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 C21H17ClN2O
MW 348.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.06

Activity Summary

IC50 6 meas. best 8.68
Ki 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.7 8.7 2.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.68 8.68 2.1 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.28 8.28 5.3 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.26 8.26 5.5 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.43 7.43 37.0 2
HEK293
CHEMBL614818
 IC50 7.28 6.6267 53.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2.01 nM 8.7 Inhibition of [125I]- RTI -55 binding at the Dopamine transporter sites on HEK-h... 12213054
Sodium-dependent dopamine transporter IC50 = 2.1 nM 8.68 Ability to displace [3H]WIN-35428 from dopamine transporter on guinea pig striat... 12213054
Sodium-dependent noradrenaline transporter Ki = 5.3 nM 8.28 Inhibition of [125I]- RTI -55 binding at the Norepinephrine transporter sites on... 12213054
Sodium-dependent serotonin transporter Ki = 5.5 nM 8.26 Inhibition of [125I]- RTI -55 binding at the Serotonin transporter sites on HEK-... 12213054
Sodium-dependent dopamine transporter IC50 = 37.0 nM 7.43 Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putam... 12213055
Sodium-dependent dopamine transporter IC50 = 37.27 nM 7.43 Ability to displace [3H]WIN-35428 from dopamine transporter on rat striatal memb... 12213054
HEK293 IC50 = 53.0 nM 7.28 Ability to block the uptake of [3H]NE (norepinephrine) in HEK-hNET cells 12213054
HEK293 IC50 = 366.0 nM 6.44 Ability to block the uptake of [3H]- DA(dopamine) in HEK-hDAT cells 12213054
HEK293 IC50 = 700.0 nM 6.16 Ability to block the uptake of [3H]- 5- HT(serotonin) in HEK-hSERT cells 12213054

Literature References

PubMed DOI Target Context # Activities
12213054 10.1021/jm010301z Unchecked 6
12213054 10.1021/jm010301z Sodium-dependent dopamine transporter 4
12213054 10.1021/jm010301z HEK293 3
12213055 10.1021/jm0102093 Sodium-dependent dopamine transporter 1
12213054 10.1021/jm010301z Sodium-dependent serotonin transporter 1
12213054 10.1021/jm010301z Sodium-dependent noradrenaline 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