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Compound Detail

CHEMBL312037

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COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312037
Phase Preclinical
Structure Type MOL
InChI Key MMKZDDDDODERSJ-GXRBRPDZSA-N
6
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.73
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
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 C17H23NO2
MW 273.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.50

Activity Summary

IC50 18 meas. best 8.77
Ki 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.77 8.39 1.7 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.77 8.4125 1.7 4
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.3 8.2333 5.0 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.92 7.775 12.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.64 7.64 23.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.59 6.8625 25.5 4
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.44 6.8633 36.0 3
Norepinephrine transporter
CHEMBL304
 IC50 7.36 7.29 43.6 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.22 6.62 60.0 3
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.62 6.62 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Inhibition of [3H]WIN-35428l binding to Dopamine transporter 1619622
Sodium-dependent dopamine transporter IC50 = 1.7 nM 8.77 Displacement of [3H]WIN-35428 from DAT 15566309
Sodium-dependent dopamine transporter IC50 = 1.7 nM 8.77 Displacement of [3H]WIN-35428 from DAT 16279803
Sodium-dependent dopamine transporter IC50 = 1.71 nM 8.77 Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striat... 8709106
Sodium-dependent dopamine transporter Ki = 5.012 nM 8.3 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter Ki = 5.76 nM 8.24 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter Ki = 6.92 nM 8.16 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 7.47 nM 8.13 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter IC50 = 10.5 nM 7.98 Inhibitory activity on dopamine transporter of rat striated membranes using [3H]... 9836615
Sodium-dependent serotonin transporter Ki = 12.0 nM 7.92 Binding affinity on dopamine and serotonin transporters in striated membranes us... 9836615
Sodium-dependent serotonin transporter Ki = 23.0 nM 7.64 Displacement of [3H]paroxetine from 5HTT 16279803
Sodium-dependent serotonin transporter Ki = 23.0 nM 7.64 Displacement of [3H]paroxetine from 5HTT 15566309
Sodium-dependent serotonin transporter Ki = 23.2 nM 7.63 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent dopamine transporter IC50 = 23.4 nM 7.63 Displacement of [3H]WIN-35428 from DAT 16279803
Sodium-dependent serotonin transporter IC50 = 25.5 nM 7.59 Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (s... 9836615
Sodium-dependent noradrenaline transporter Ki = 36.0 nM 7.44 Displacement of [3H]nisoxetine from NET 16279803
Sodium-dependent noradrenaline transporter Ki = 36.0 nM 7.44 Displacement of [3H]nisoxetine from NET 15566309
Norepinephrine transporter IC50 = 43.6 nM 7.36 Inhibition of [3H]mazindol binding to Norepinephrine transporter 1619622
Sodium-dependent noradrenaline transporter IC50 = 60.0 nM 7.22 Displacement of [3H]nisoxetine from NET 15566309
Sodium-dependent noradrenaline transporter IC50 = 60.0 nM 7.22 Displacement of [3H]nisoxetine from NET 16279803

Literature References

PubMed DOI Target Context # Activities
15566309 10.1021/jm0401311 Mus musculus 20
15566309 10.1021/jm0401311 Rattus norvegicus 6
16279803 10.1021/jm0582423 Sodium-dependent noradrenaline transporter 4
9836615 10.1021/jm9802564 Sodium-dependent dopamine transporter 4
9836615 10.1021/jm9802564 Sodium-dependent serotonin transporter 4
9836615 10.1021/jm9802564 Unchecked 4
16279803 10.1021/jm0582423 Sodium-dependent serotonin transporter 3
16279803 10.1021/jm0582423 Sodium-dependent dopamine transporter 2
1619622 10.1021/jm00091a019 Norepinephrine transporter 2
1619622 10.1021/jm00091a019 Sodium-dependent serotonin transporter 2
15566309 10.1021/jm0401311 Sodium-dependent serotonin transporter 2
15566309 10.1021/jm0401311 Sodium-dependent noradrenaline transporter 2
9836615 10.1021/jm9802564 Monoamine transporters; serotonin & dopamine 1
15566309 10.1021/jm0401311 Sodium-dependent dopamine transporter 1
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1
8709106 10.1021/jm960160e Sodium-dependent dopamine transporter 1
1619622 10.1021/jm00091a019 Sodium-dependent dopamine transporter 1
8709106 10.1021/jm960160e Monoamine transporters; serotonin & dopamine 1
8709106 10.1021/jm960160e Monoamine transporters; Norepininephrine & dopamine 1
8709106 10.1021/jm960160e Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine