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Compound Detail

CHEMBL407803

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

Basic Information

ChEMBL ID CHEMBL407803
Phase Preclinical
Structure Type MOL
InChI Key AHXRAUZDJFQCSL-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

611.7
MW (Da)
5.84
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H44Cl2N4O2
MW 611.66
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 6.75
Ki 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.66 7.66 21.7 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.75 6.75 176.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.78 5.78 1667.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.68 5.68 2068.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.65 5.65 2258.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.5 5.5 3135.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 21.7 nM 7.66 Compound was tested for inhibition of [125I]RTI-55 binding to dopamine transport... 12798324
Sodium-dependent serotonin transporter IC50 = 176.0 nM 6.75 Compound was tested for inhibition of [3H]5-HT binding to Serotonin transporter ... 12798324
Sodium-dependent dopamine transporter IC50 = 1667.0 nM 5.78 Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transport... 12798324
Sodium-dependent noradrenaline transporter Ki = 2068.0 nM 5.68 Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine tr... 12798324
Sodium-dependent noradrenaline transporter IC50 = 2258.0 nM 5.65 Compound was tested for inhibition of [3H]NE binding to norepinephrine transport... 12798324
Sodium-dependent serotonin transporter Ki = 3135.7 nM 5.5 Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transpor... 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