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Compound Detail

CHEMBL432727

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CN1C2CCC1C(C(=O)NCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432727
Phase Preclinical
Structure Type MOL
InChI Key YDRFQAANTRDVRU-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

639.7
MW (Da)
6.62
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H48Cl2N4O2
MW 639.71
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.04

Activity Summary

IC50 3 meas. best 6.65
Ki 3 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.74 7.74 18.4 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.99 6.99 102.3 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.65 6.65 225.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.48 6.48 330.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.85 5.85 1401.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.73 5.73 1846.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 18.4 nM 7.74 Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transport... 12798324
Sodium-dependent serotonin transporter Ki = 102.3 nM 6.99 Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transpor... 12798324
Sodium-dependent serotonin transporter IC50 = 225.0 nM 6.65 Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter ... 12798324
Sodium-dependent noradrenaline transporter Ki = 330.0 nM 6.48 Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine tr... 12798324
Sodium-dependent dopamine transporter IC50 = 1401.0 nM 5.85 Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transport... 12798324
Sodium-dependent noradrenaline transporter IC50 = 1846.0 nM 5.73 Compound was tested for inhibition of [3H]NE binding to norepinephrine transport... 12798324

Literature References

PubMed DOI Target Context # Activities
12798324 10.1016/s0960-894x(03)00386-x Sodium-dependent dopamine transporter 4
12798324 10.1016/s0960-894x(03)00386-x Sodium-dependent serotonin transporter 4
12798324 10.1016/s0960-894x(03)00386-x Sodium-dependent noradrenaline transporter 4

Data from ChEMBL 36 via Core Engine