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Compound Detail

CHEMBL87567

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COC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87567
Phase Preclinical
Structure Type MOL
InChI Key ITFWLAOOLMWNLG-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.58
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.52

Activity Summary

IC50 6 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 9.31 9.2867 0.5 3
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.66 8.5133 2.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.49 nM 9.31 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent dopamine transporter IC50 = 0.49 nM 9.31 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent dopamine transporter IC50 = 0.57 nM 9.24 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent serotonin transporter IC50 = 2.19 nM 8.66 Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... 10956207
Sodium-dependent serotonin transporter IC50 = 2.19 nM 8.66 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216
Sodium-dependent serotonin transporter IC50 = 5.95 nM 8.22 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216

Literature References

PubMed DOI Target Context # Activities
10956207 10.1021/jm000191g Sodium-dependent dopamine transporter 3
10956207 10.1021/jm000191g Sodium-dependent serotonin transporter 3
11472216 10.1021/jm0101242 Sodium-dependent dopamine transporter 2
11472216 10.1021/jm0101242 Sodium-dependent serotonin transporter 2
11472216 10.1021/jm0101242 Monoamine transporters; serotonin & dopamine 2
10956207 10.1021/jm000191g Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine