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Compound Detail

CHEMBL352575

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COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352575
Phase Preclinical
Structure Type MOL
InChI Key ZPUCINDJVBIVPJ-KBUZWXASSA-N
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
1.87
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO4
MW 303.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.93

Activity Summary

IC50 13 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.5 6.1592 32.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 32.0 nM 7.5 Inhibition of [3H]cocaine binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 68.0 nM 7.17 Inhibition of [3H]cocaine binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 317.0 nM 6.5 Inhibition of [3H]dopamine uptake at dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 360.0 nM 6.44 Inhibition of [3H]cocaine binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 384.0 nM 6.42 Inhibition of [3H]BTCP binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 525.0 nM 6.28 Inhibition of [3H]GBR-12935 binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 640.0 nM 6.19 Inhibition of [3H]mazindol binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 690.0 nM 6.16 Inhibition of [3H]dopamine uptake at dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 815.0 nM 6.09 Inhibition of [3H]dopamine uptake at dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 2420.0 nM 5.62 Inhibition of [3H]dopamine uptake at dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 2400.0 nM 5.62 Inhibition of [3H]GBR-12935 binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 5200.0 nM 5.28 Inhibition of [3H]GBR-12935 binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter IC50 = 15800.0 nM 4.8 Inhibition of [3H]WIN-35428 binding to rat striatal membrane dopamine transporte... 2002468

Literature References

PubMed DOI Target Context # Activities
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 12
2002468 10.1021/jm00107a003 Sodium-dependent dopamine transporter 2
2002468 10.1021/jm00107a003 Unchecked 1

Data from ChEMBL 36 via Core Engine