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Compound Detail

CHEMBL28394

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CN1C2CCC1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28394
Phase Preclinical
Structure Type MOL
InChI Key TUWFHUVJRFWFJU-FCLJUXRZSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

296.2
MW (Da)
4.66
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.77
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 C16H19Cl2N
MW 296.24
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.42

Activity Summary

IC50 6 meas. best 9.44
Ki 4 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 9.66 9.36 0.2 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 9.44 9.1175 0.4 4
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 9.38 9.165 0.4 2
Rattus norvegicus
CHEMBL376
 IC50 9.15 9.02 0.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 0.22 nM 9.66 Binding constant for the ability to displace [3H]mazindol to dopamine receptor w... -
Sodium-dependent dopamine transporter IC50 = 0.36 nM 9.44 Displacement of [3H]mazindol from dopamine transporter -
Sodium-dependent dopamine transporter Ki = 0.42 nM 9.38 Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand... 7636872
Rattus norvegicus IC50 = 0.7 nM 9.15 Compound was evaluated for its ability to displace [3H]-mazindol binding from ra... 1469704
Sodium-dependent dopamine transporter IC50 = 0.73 nM 9.14 Displacement of [3H]mazindol from dopamine transporter -
Sodium-dependent dopamine transporter Ki = 0.88 nM 9.06 Binding constant for [3H]dopamine uptake was calculated from the Cheng-Prusoff r... -
Sodium-dependent dopamine transporter IC50 = 0.99 nM 9.0 Inhibitory concentration against [3H]dopamine uptake -
Sodium-dependent dopamine transporter Ki = 1.13 nM 8.95 Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transpor... 7636872
Rattus norvegicus IC50 = 1.3 nM 8.89 Compound was evaluated for its ability to inhibit high-affinity uptake of [3H]do... 1469704
Sodium-dependent dopamine transporter IC50 = 1.3 nM 8.89 Inhibitory concentration against [3H]dopamine uptake -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80341-8 Sodium-dependent dopamine transporter 6
1469704 10.1021/jm00103a015 Rattus norvegicus 2
7636872 10.1021/jm00016a012 Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine