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Compound Detail

CHEMBL610897

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COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610897
Phase Preclinical
Structure Type MOL
InChI Key ZEOHVQFWFVMPGM-LMRVLLHPSA-N
7
Targets
35
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
3.08
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 C16H20ClNO2
MW 293.79
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.36

Activity Summary

IC50 28 meas. best 9.0
Ki 7 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 9.08 8.7733 0.8 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.0 8.7967 1.0 12
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.96 8.74 1.1 3
Rattus norvegicus
CHEMBL376
 IC50 8.49 8.49 3.2 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.4 8.4 4.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.39 8.39 4.1 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.66 7.66 22.0 1
Norepinephrine transporter
CHEMBL304
 Ki 7.66 7.66 22.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.43 7.43 37.0 1
Norepinephrine transporter
CHEMBL304
 IC50 7.43 7.414 37.0 5
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.35 7.35 44.5 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.35 7.35 44.5 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 0.83 nM 9.08 Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand... 7636872
Sodium-dependent dopamine transporter IC50 = 1.0 nM 9.0 Inhibition of [3H]WIN-35428 binding to the dopamine transporter 1552510
Sodium-dependent dopamine transporter IC50 = 1.1 nM 8.96 Displacement of [3H]WIN-35428 from DAT 15566309
Sodium-dependent dopamine transporter IC50 = 1.12 nM 8.95 Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined 12723940
Sodium-dependent dopamine transporter IC50 = 1.12 nM 8.95 Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striat... 8709106
Sodium-dependent dopamine transporter IC50 = 1.12 nM 8.95 Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to ... 8071935
Sodium-dependent dopamine transporter IC50 = 1.12 nM 8.95 Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 r... 8411004
Sodium-dependent dopamine transporter IC50 = 1.12 nM 8.95 Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter 8164265
Sodium-dependent dopamine transporter IC50 = 1.17 nM 8.93 Affinity against cocaine binding site of dopamine transporter in rat striatum us... 1895292
Sodium-dependent dopamine transporter IC50 = 1.17 nM 8.93 Inhibition of [3H]WIN-35428l binding to Dopamine transporter 1619622
Sodium-dependent dopamine transporter IC50 = 1.17 nM 8.93 Inhibition of [3H]WIN-35248 binding to the dopamine transporter in rat striatal ... 1588560
Sodium-dependent dopamine transporter IC50 = 1.6 nM 8.8 Compound was evaluated for its ability to displace [3H]mazindol binding from rat... 1469704
Sodium-dependent dopamine transporter IC50 = 1.7 nM 8.77 Ability to displace [3H]mazindol from dopamine transporter -
Sodium-dependent dopamine transporter IC50 = 2.0 nM 8.7 Inhibition of [3H]mazindol binding to the dopamine transporter. 1552510
Sodium-dependent dopamine transporter Ki = 1.995 nM 8.7 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter Ki = 2.85 nM 8.54 Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transpor... 7636872
Sodium-dependent dopamine transporter IC50 = 3.2 nM 8.49 Inhibitory concentration against [3H]dopamine uptake -
Rattus norvegicus IC50 = 3.2 nM 8.49 Compound was evaluated for its ability to inhibit high-affinity uptake of [3H]do... 1469704
Sodium-dependent serotonin transporter Ki = 4.0 nM 8.4 Displacement of [3H]paroxetine from 5HTT 15566309
Sodium-dependent serotonin transporter Ki = 4.1 nM 8.39 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940

Literature References

PubMed DOI Target Context # Activities
15566309 10.1021/jm0401311 Mus musculus 25
15566309 10.1021/jm0401311 Rattus norvegicus 4
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 3
7636872 10.1021/jm00016a012 Sodium-dependent dopamine transporter 2
1619622 10.1021/jm00091a019 Norepinephrine transporter 2
12723940 10.1021/jm030092d Norepinephrine transporter 2
12723940 10.1021/jm030092d Sodium-dependent serotonin transporter 2
1619622 10.1021/jm00091a019 Sodium-dependent serotonin transporter 2
15566309 10.1021/jm0401311 Sodium-dependent noradrenaline transporter 2
15566309 10.1021/jm0401311 Sodium-dependent serotonin transporter 2
- 10.1016/S0960-894X(00)80341-8 Sodium-dependent dopamine transporter 2
14695827 10.1021/jm030351z Monoclonal antibody (mAb) 2E2 1
1469704 10.1021/jm00103a015 Sodium-dependent dopamine transporter 1
8411004 10.1021/jm00072a007 Sodium-dependent dopamine transporter 1
8411004 10.1021/jm00072a007 Norepinephrine transporter 1
8411004 10.1021/jm00072a007 Sodium-dependent serotonin transporter 1
8164265 10.1021/jm00034a021 Monoamine transporters; serotonin & dopamine 1
1895292 10.1021/jm00113a008 Sodium-dependent dopamine transporter 1
8164265 10.1021/jm00034a021 Sodium-dependent serotonin transporter 1
8164265 10.1021/jm00034a021 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine