Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4066973

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066973
Phase Preclinical
Structure Type MOL
InChI Key OXHKHNQYCDYUIU-AQPYCOETSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
1.44
ALogP
10
HBA
3
HBD
122.4
PSA (Ų)
0.40
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 C20H18ClN5O4S
MW 459.92
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.34

Activity Summary

EC50 4 meas. best 7.46
IC50 3 meas. best 6.9
Ki 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 8.27 8.27 5.4 1
Sodium-dependent dopamine transporter
CHEMBL238
 EC50 7.46 7.185 35.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.9 6.9 127.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 EC50 6.51 6.51 310.0 1
Sodium-dependent dopamine transporter
CHEMBL2799
 EC50 6.09 6.09 810.0 1
Sodium-dependent dopamine transporter
CHEMBL2799
 IC50 6.03 6.03 940.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.47 5.47 3380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transmembrane domain-containing protein TMIGD3 Ki = 5.38 nM 8.27 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... 28319392
Sodium-dependent dopamine transporter EC50 = 35.0 nM 7.46 Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 c... 28319392
Sodium-dependent dopamine transporter EC50 = 124.0 nM 6.91 Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 c... 28319392
Sodium-dependent dopamine transporter IC50 = 127.0 nM 6.9 Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed ... 28319392
Sodium-dependent noradrenaline transporter EC50 = 310.0 nM 6.51 Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 c... 28319392
Sodium-dependent dopamine transporter EC50 = 810.0 nM 6.09 Enhancing of [125I]RTI-55 binding to mouse DAT expressed in HEK293 cells preincu... 28319392
Sodium-dependent dopamine transporter IC50 = 940.0 nM 6.03 Inhibition of mouse DAT expressed in HEK293 cells assessed as reduction in [3H]-... 28319392
Sodium-dependent noradrenaline transporter IC50 = 3380.0 nM 5.47 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
33062176 10.1021/acsmedchemlett.9b00637 Adenosine receptor A1 1
33062176 10.1021/acsmedchemlett.9b00637 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine