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Compound Detail

CHEMBL2111613

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COC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111613
Phase Preclinical
Structure Type MOL
InChI Key MMQIRPMTFUSCNV-NZFXJPAUSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.53
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.76
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 C20H22O2
MW 294.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.31

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.92 7.845 12.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.19 6.64 64.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 12.0 nM 7.92 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent dopamine transporter IC50 = 17.0 nM 7.77 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent serotonin transporter IC50 = 64.0 nM 7.19 Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... 10956207
Sodium-dependent serotonin transporter IC50 = 807.0 nM 6.09 Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... 10956207

Literature References

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

Data from ChEMBL 36 via Core Engine