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Compound Detail

CHEMBL303266

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

Basic Information

ChEMBL ID CHEMBL303266
Phase Preclinical
Structure Type MOL
InChI Key ZQNWAFLIAPMFBG-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

597.6
MW (Da)
5.45
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.40
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 C33H42Cl2N4O2
MW 597.63
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.08

Activity Summary

IC50 3 meas. best 7.28
Ki 3 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.28 7.28 52.2 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.19 7.19 65.1 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.58 6.58 266.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.45 6.45 357.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.36 6.36 441.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.53 5.53 2970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 52.2 nM 7.28 Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transport... 12798324
Sodium-dependent dopamine transporter Ki = 65.1 nM 7.19 Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transport... 12798324
Sodium-dependent noradrenaline transporter IC50 = 266.0 nM 6.58 Compound was tested for inhibition of [3H]NE binding to norepinephrine transport... 12798324
Sodium-dependent serotonin transporter Ki = 357.0 nM 6.45 Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transpor... 12798324
Sodium-dependent serotonin transporter IC50 = 441.0 nM 6.36 Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter ... 12798324
Sodium-dependent noradrenaline transporter Ki = 2970.0 nM 5.53 Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine tr... 12798324

Literature References

PubMed DOI Target Context # Activities
12798324 10.1016/s0960-894x(03)00386-x Sodium-dependent dopamine transporter 3
12798324 10.1016/s0960-894x(03)00386-x Sodium-dependent serotonin transporter 3
12798324 10.1016/s0960-894x(03)00386-x Sodium-dependent noradrenaline transporter 3

Data from ChEMBL 36 via Core Engine