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Compound Detail

CHEMBL2030637

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Fc1cccc(CCCN2CCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030637
Phase Preclinical
Structure Type MOL
InChI Key VBKWQJLSFFFYLC-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

207.3
MW (Da)
2.85
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18FN
MW 207.29
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.67

Activity Summary

Ki 4 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.41 7.41 39.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.48 5.48 3309.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.36 5.36 4361.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.0 5.0 9914.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 39.0 nM 7.41 Displacement of [3H]DTG from sigma2 receptor in human PC12 cells 22607684
Sodium-dependent dopamine transporter Ki = 3309.0 nM 5.48 Inhibition of DAT 22607684
Sodium-dependent serotonin transporter Ki = 4361.0 nM 5.36 Inhibition of SERT 22607684
D(2) dopamine receptor Ki = 9914.0 nM 5.0 Inhibition of D2 dopamine receptor 22607684

Literature References

PubMed DOI Target Context # Activities
22607684 10.1016/j.bmcl.2012.04.077 Unchecked 6
22607684 10.1016/j.bmcl.2012.04.077 D(1A) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Sodium-dependent noradrenaline transporter 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H4 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H3 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H2 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H1 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Sodium-dependent dopamine transporter 1
22607684 10.1016/j.bmcl.2012.04.077 D(1B) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(4) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(3) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(2) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-3 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-2 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-1 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2C adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2B adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2A adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-1D adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine