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Compound Detail

CHEMBL84680

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COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84680
Phase Preclinical
Structure Type MOL
InChI Key PNEHBGJVHOWVCT-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.63
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 C20H21NO2
MW 307.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.16

Activity Summary

IC50 7 meas. best 8.54
Ki 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.54 8.535 2.9 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.29 8.29 5.2 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.5 7.5 31.4 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.96 6.96 109.0 2
Norepinephrine transporter
CHEMBL304
 Ki 6.65 6.65 224.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.46 6.46 345.0 1
Norepinephrine transporter
CHEMBL304
 IC50 6.43 6.43 372.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 2.9 nM 8.54 Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... 10956207
Sodium-dependent dopamine transporter IC50 = 2.94 nM 8.53 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent dopamine transporter IC50 = 5.17 nM 8.29 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by disp... 12190324
Sodium-dependent serotonin transporter Ki = 31.4 nM 7.5 Tested for the binding affinity towards Serotonin transporter in rat midbrain ti... 12190324
Sodium-dependent serotonin transporter IC50 = 109.0 nM 6.96 Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... 10956207
Sodium-dependent serotonin transporter IC50 = 109.0 nM 6.96 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216
Norepinephrine transporter Ki = 224.0 nM 6.65 Tested for the binding affinity towards Norepinephrine transporter in rat cerebr... 12190324
Sodium-dependent serotonin transporter IC50 = 345.0 nM 6.46 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacin... 12190324
Norepinephrine transporter IC50 = 372.0 nM 6.43 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by disp... 12190324

Literature References

PubMed DOI Target Context # Activities
12190324 10.1021/jm020098n Sodium-dependent serotonin transporter 2
12190324 10.1021/jm020098n Norepinephrine transporter 2
12190324 10.1021/jm020098n Sodium-dependent dopamine transporter 1
10956207 10.1021/jm000191g Sodium-dependent dopamine transporter 1
10956207 10.1021/jm000191g Sodium-dependent serotonin transporter 1
10956207 10.1021/jm000191g Monoamine transporters; serotonin & dopamine 1
11472216 10.1021/jm0101242 Sodium-dependent dopamine transporter 1
11472216 10.1021/jm0101242 Sodium-dependent serotonin transporter 1
11472216 10.1021/jm0101242 Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine