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Compound Detail

CHEMBL36074

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Ic1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36074
Phase Preclinical
Structure Type MOL
InChI Key IWHNPLGMXINDSW-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

511.4
MW (Da)
6.70
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30INO
MW 511.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

Ki 5 meas. best 8.29
IC50 4 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.02 9.02 1.0 1
Rattus norvegicus
CHEMBL376
 IC50 8.7 8.7 2.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.29 8.215 5.1 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.34 5.965 457.0 2
Norepinephrine transporter
CHEMBL304
 Ki 6.32 6.32 479.0 1
Norepinephrine transporter
CHEMBL304
 IC50 5.94 5.94 1150.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.54 5.54 2920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.96 nM 9.02 Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT) 11806716
Rattus norvegicus IC50 = 2.01 nM 8.7 Concentration causing 50% Inhibition of [3H]- DA (Dopamine) uptake in rat striat... 11806716
Sodium-dependent dopamine transporter Ki = 5.1 nM 8.29 Inhibition of [3H]dopamine uptake via rat dopamine receptor. 12672246
Sodium-dependent dopamine transporter Ki = 7.2 nM 8.14 Affinity at rat dopamine transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent serotonin transporter Ki = 457.0 nM 6.34 Affinity at rat serotonin transporter using [125I]RTI-55 displacement. 12672246
Norepinephrine transporter Ki = 479.0 nM 6.32 Inhibition of [3H]norepinephrine uptake at the rat norepinephrine transporter. 12672246
Norepinephrine transporter IC50 = 1150.0 nM 5.94 Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter 11806716
Sodium-dependent serotonin transporter Ki = 2570.0 nM 5.59 Inhibition of [3H]5-HT uptake at the rat serotonin transporter. 12672246
Sodium-dependent serotonin transporter IC50 = 2920.0 nM 5.54 Inhibition of [3H]- citalopram binding to Serotonin transporter 11806716

Literature References

PubMed DOI Target Context # Activities
12672246 10.1021/jm020419v Sodium-dependent dopamine transporter 2
12672246 10.1021/jm020419v Sodium-dependent serotonin transporter 2
12672246 10.1021/jm020419v Monoamine transporters; serotonin & dopamine 2
12672246 10.1021/jm020419v Norepinephrine transporter 1
12672246 10.1021/jm020419v Monoamine transporters; Norepinephrine & dopamine 1
11806716 10.1021/jm010316x Sodium-dependent dopamine transporter 1
11806716 10.1021/jm010316x Sodium-dependent serotonin transporter 1
11806716 10.1021/jm010316x Norepinephrine transporter 1
11806716 10.1021/jm010316x Rattus norvegicus 1
11806716 10.1021/jm010316x Monoamine transporters; serotonin & dopamine 1
11806716 10.1021/jm010316x Monoamine transporters; Norepininephrine & dopamine 1
11806716 10.1021/jm010316x Unchecked 1

Data from ChEMBL 36 via Core Engine