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Compound Detail

CHEMBL245061

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COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245061
Phase Preclinical
Structure Type MOL
InChI Key ZKDZVMXERDGTGV-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

271.1
MW (Da)
4.10
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 C13H12Cl2O2
MW 271.14
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.18

Activity Summary

Ki 9 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.72 5.6025 1900.0 4
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 4.96 4.8233 11000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1900.0 nM 5.72 Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane 17446076
Sodium-dependent dopamine transporter Ki = 1900.0 nM 5.72 Displacement of [125I]RTI55 from human DAT transfected in COS1 cells 17869101
Sodium-dependent dopamine transporter Ki = 1949.84 nM 5.71 Inhibition of human DAT expressed in COS1 cells 17517511
Sodium-dependent dopamine transporter Ki = 5500.0 nM 5.26 Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane 17446076
Sodium-dependent noradrenaline transporter Ki = 11000.0 nM 4.96 Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane 17446076
Sodium-dependent noradrenaline transporter Ki = 11000.0 nM 4.96 Displacement of [125I]RTI55 from human NET transfected in COS1 cells 17869101
Sodium-dependent noradrenaline transporter Ki = 28000.0 nM 4.55 Inhibition of [3H]DA uptake in human NET expressed in COS1 cell membrane 17446076

Literature References

PubMed DOI Target Context # Activities
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent dopamine transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent serotonin transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent noradrenaline transporter 2
17869101 10.1016/j.bmcl.2007.07.076 Unchecked 2
17517511 10.1016/j.bmc.2007.05.015 Sodium-dependent dopamine transporter 1
17869101 10.1016/j.bmcl.2007.07.076 Sodium-dependent serotonin transporter 1
17869101 10.1016/j.bmcl.2007.07.076 Sodium-dependent noradrenaline transporter 1
17869101 10.1016/j.bmcl.2007.07.076 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine