Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL133043

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133043
Phase Preclinical
Structure Type MOL
InChI Key BPGNWJZOLVBWNC-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
2.35
ALogP
4
HBA
1
HBD
45.1
PSA (Ų)
0.92
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 C18H18N2O2
MW 294.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.19

Activity Summary

IC50 5 meas. best 8.6
Ki 3 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.6 8.6 2.5 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.39 8.39 4.1 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.52 7.52 30.4 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.44 7.44 36.2 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.25 7.25 55.9 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.08 7.08 84.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 2.5 nM 8.6 Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putam... 12213055
Sodium-dependent dopamine transporter IC50 = 2.5 nM 8.6 Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal memb... 12213053
Sodium-dependent noradrenaline transporter IC50 = 4.1 nM 8.39 Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter ... 12213053
Sodium-dependent dopamine transporter IC50 = 30.4 nM 7.52 Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter... 12213053
Sodium-dependent dopamine transporter Ki = 36.2 nM 7.44 Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells 12213053
Sodium-dependent serotonin transporter Ki = 55.9 nM 7.25 Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells 12213053
Sodium-dependent noradrenaline transporter Ki = 84.0 nM 7.08 Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in ... 12213053
Sodium-dependent serotonin transporter IC50 = 94.0 nM 7.03 Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (h... 12213053

Literature References

PubMed DOI Target Context # Activities
12213053 10.1021/jm010302r Unchecked 4
12213053 10.1021/jm010302r Sodium-dependent dopamine transporter 3
12213053 10.1021/jm010302r Sodium-dependent serotonin transporter 2
12213053 10.1021/jm010302r Sodium-dependent noradrenaline transporter 2
12213055 10.1021/jm0102093 Sodium-dependent dopamine transporter 1
12213053 10.1021/jm010302r Monoamine transporters; serotonin & dopamine 1
12213053 10.1021/jm010302r Monoamine transporters; Norepinephrine & dopamine 1

Data from ChEMBL 36 via Core Engine