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Compound Detail

CHEMBL4093756

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CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093756
Phase Preclinical
Structure Type MOL
InChI Key FSDAUVLAUAMZLQ-RUZZFIIFSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
1.83
ALogP
10
HBA
3
HBD
122.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5O4S
MW 473.94
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.11

Activity Summary

EC50 4 meas. best 7.47
IC50 3 meas. best 6.97
Ki 1 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 7.84 7.84 14.5 1
Sodium-dependent dopamine transporter
CHEMBL238
 EC50 7.47 7.02 34.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.97 6.97 107.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 EC50 6.31 6.31 490.0 1
Sodium-dependent dopamine transporter
CHEMBL2799
 EC50 5.97 5.97 1070.0 1
Sodium-dependent dopamine transporter
CHEMBL2799
 IC50 5.93 5.93 1170.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.4 5.4 3980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transmembrane domain-containing protein TMIGD3 Ki = 14.5 nM 7.84 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... 28319392
Sodium-dependent dopamine transporter EC50 = 34.0 nM 7.47 Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 c... 28319392
Sodium-dependent dopamine transporter IC50 = 107.0 nM 6.97 Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed ... 28319392
Sodium-dependent dopamine transporter EC50 = 267.0 nM 6.57 Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 c... 28319392
Sodium-dependent noradrenaline transporter EC50 = 490.0 nM 6.31 Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 c... 28319392
Sodium-dependent dopamine transporter EC50 = 1070.0 nM 5.97 Enhancing of [125I]RTI-55 binding to mouse DAT expressed in HEK293 cells preincu... 28319392
Sodium-dependent dopamine transporter IC50 = 1170.0 nM 5.93 Inhibition of mouse DAT expressed in HEK293 cells assessed as reduction in [3H]-... 28319392
Sodium-dependent noradrenaline transporter IC50 = 3980.0 nM 5.4 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 1
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