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Compound Detail

CHEMBL307314

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

Basic Information

ChEMBL ID CHEMBL307314
Phase Preclinical
Structure Type MOL
InChI Key HNCXDNKKOJCVCN-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

667.8
MW (Da)
7.40
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52Cl2N4O2
MW 667.77
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -0.04

Activity Summary

IC50 3 meas. best 7.0
Ki 3 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.17 8.17 6.7 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.1 8.1 7.9 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.0 7.0 99.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.31 6.31 487.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.08 6.08 830.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.06 6.06 871.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 6.7 nM 8.17 Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transport... 12798324
Sodium-dependent serotonin transporter Ki = 7.9 nM 8.1 Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transpor... 12798324
Sodium-dependent serotonin transporter IC50 = 99.0 nM 7.0 Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter ... 12798324
Sodium-dependent noradrenaline transporter IC50 = 487.0 nM 6.31 Compound was tested for inhibition of [3H]NE binding to norepinephrine transport... 12798324
Sodium-dependent noradrenaline transporter Ki = 830.0 nM 6.08 Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine tr... 12798324
Sodium-dependent dopamine transporter IC50 = 871.0 nM 6.06 Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) 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