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Compound Detail

CHEMBL4071867

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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071867
Phase Preclinical
Structure Type MOL
InChI Key QCISRXOREXVJGP-NEWQXWLQSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.9
MW (Da)
1.62
ALogP
8
HBA
4
HBD
112.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5O3S
MW 457.94
Aromatic Rings 3
Heavy Atoms 31

Activity Summary

EC50 4 meas. best 6.62
IC50 3 meas. best 6.79
Ki 1 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 8.03 8.03 9.3 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.79 6.79 163.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 EC50 6.62 6.44 239.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 EC50 6.13 6.13 740.0 1
Sodium-dependent dopamine transporter
CHEMBL2799
 EC50 5.56 5.56 2760.0 1
Sodium-dependent dopamine transporter
CHEMBL2799
 IC50 5.37 5.37 4300.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.3 5.3 5060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transmembrane domain-containing protein TMIGD3 Ki = 9.33 nM 8.03 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... 28319392
Sodium-dependent dopamine transporter IC50 = 163.0 nM 6.79 Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed ... 28319392
Sodium-dependent dopamine transporter EC50 = 239.0 nM 6.62 Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 c... 28319392
Sodium-dependent dopamine transporter EC50 = 550.0 nM 6.26 Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 c... 28319392
Sodium-dependent noradrenaline transporter EC50 = 740.0 nM 6.13 Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 c... 28319392
Sodium-dependent dopamine transporter EC50 = 2760.0 nM 5.56 Enhancing of [125I]RTI-55 binding to mouse DAT expressed in HEK293 cells preincu... 28319392
Sodium-dependent dopamine transporter IC50 = 4300.0 nM 5.37 Inhibition of mouse DAT expressed in HEK293 cells assessed as reduction in [3H]-... 28319392
Sodium-dependent noradrenaline transporter IC50 = 5060.0 nM 5.3 Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed ... 28319392

Literature References

PubMed DOI Target Context # Activities
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent dopamine transporter 10
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent serotonin transporter 6
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent noradrenaline transporter 5
28319392 10.1021/acs.jmedchem.7b00141 Transmembrane domain-containing protein TMIGD3 2
28319392 10.1021/acs.jmedchem.7b00141 Adenosine receptor A3 1
28319392 10.1021/acs.jmedchem.7b00141 Unchecked 1

Data from ChEMBL 36 via Core Engine