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Compound Detail

CHEMBL339858

DISPROCYNIUM24
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CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339858
Name DISPROCYNIUM24
Phase Preclinical
Structure Type MOL
InChI Key TYFOKKOWQOKKCH-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
5.99
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N2+
MW 355.51
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.30

Activity Summary

Ki 6 meas. best 8.29
IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 2
CHEMBL1770032
 Ki 8.29 7.9975 5.1 4
CAKI-1
CHEMBL614067
 IC50 7.85 7.85 14.0 1
Solute carrier family 22 member 3
CHEMBL2073673
 Ki 7.82 7.82 15.0 1
Solute carrier family 22 member 1
CHEMBL2073670
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 22 member 2 Ki = 5.1 nM 8.29 TP_TRANSPORTER: inhibition of Dopamine uptake in OCT2-expressing HEK293 cells 9812985
Solute carrier family 22 member 2 Ki = 12.0 nM 7.92 TP_TRANSPORTER: inhibition of Adrenaline uptake in OCT2-expressing HEK293 cells 9812985
Solute carrier family 22 member 2 Ki = 13.0 nM 7.89 TP_TRANSPORTER: inhibition of Noradrenaline uptake in OCT2-expressing HEK293 cel... 9812985
Solute carrier family 22 member 2 Ki = 13.0 nM 7.89 TP_TRANSPORTER: inhibition of Serotonin uptake in OCT2-expressing HEK293 cells 9812985
CAKI-1 IC50 = 14.0 nM 7.85 Tested for the inhibition of extraneuronal [3H]norepinephrine uptake in Caki-1 c... 8277503
Solute carrier family 22 member 3 Ki = 15.0 nM 7.82 TP_TRANSPORTER: inhibition of MPP+ uptake in OCT3-expressing HEK293 cells 10196521
Solute carrier family 22 member 1 Ki = 110.0 nM 6.96 TP_TRANSPORTER: inhibition of MPP+ uptake in OCT1-expressing HEK293 cells 8878062

Literature References

PubMed DOI Target Context # Activities
9812985 10.1074/jbc.273.47.30915 Solute carrier family 22 member 2 4
8277503 10.1021/jm00078a010 No relevant target 1
8277503 10.1021/jm00078a010 CAKI-1 1
10196521 10.1038/1557 Solute carrier family 22 member 3 1
8878062 10.1007/bf00171063 Solute carrier family 22 member 1 1

Data from ChEMBL 36 via Core Engine