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Compound Detail

CHEMBL303494

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COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303494
Phase Preclinical
Structure Type MOL
InChI Key ITEKLFIKJBIAEP-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.69
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.81
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 C20H23NO3
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.13

Activity Summary

Ki 6 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.51 7.51 30.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.38 7.38 41.7 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.27 7.27 54.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.26 7.26 55.1 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.52 5.52 3024.0 1
Norepinephrine transporter
CHEMBL304
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 30.8 nM 7.51 Binding affinity to dopamine transporter (DAT) in rat forebrain tissue 15080991
Sodium-dependent serotonin transporter Ki = 41.7 nM 7.38 Binding affinity to serotonin transporter (SERT) in rat forebrain tissue 15080991
Sodium-dependent dopamine transporter Ki = 54.0 nM 7.27 Binding affinity to dopamine transporter in membranes of cells selectively expre... 15080991
Sodium-dependent serotonin transporter Ki = 55.1 nM 7.26 Binding affinity to serotonin transporter (SERT) in membranes of cells selective... 15080991
Sodium-dependent noradrenaline transporter Ki = 3024.0 nM 5.52 Binding affinity to norepinephrine (NE) transporter in membranes of cells select... 15080991
Norepinephrine transporter Ki = 10000.0 nM 5.0 Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue 15080991

Literature References

PubMed DOI Target Context # Activities
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent dopamine transporter 2
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent serotonin transporter 2
15080991 10.1016/j.bmcl.2004.02.043 Monoamine transporters; serotonin & dopamine 2
15080991 10.1016/j.bmcl.2004.02.043 Serotonin and norepinephrine transporters (SERT/NET) 2
15080991 10.1016/j.bmcl.2004.02.043 Norepinephrine transporter 1
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine