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

CHEMBL2112058

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
OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112058
Phase Preclinical
Structure Type MOL
InChI Key XXLPQPDHXVTHMM-LIDAZEJRSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
4.13
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27NO2
MW 373.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.38

Activity Summary

IC50 4 meas. best 6.47
Ki 3 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.6 6.6 253.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.47 6.345 341.0 2
Norepinephrine transporter
CHEMBL304
 Ki 6.16 6.16 691.0 1
Norepinephrine transporter
CHEMBL304
 IC50 6.11 6.11 770.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.26 5.26 5500.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.21 5.21 6120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 253.0 nM 6.6 Inhibition of rat brain dopamine transporter as accumulation of [3H]DA 16033275
Sodium-dependent dopamine transporter IC50 = 341.0 nM 6.47 Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation 16033275
Sodium-dependent dopamine transporter IC50 = 596.0 nM 6.22 Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter 16033275
Norepinephrine transporter Ki = 691.0 nM 6.16 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE 16033275
Norepinephrine transporter IC50 = 770.0 nM 6.11 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE 16033275
Sodium-dependent serotonin transporter Ki = 5500.0 nM 5.26 Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT 16033275
Sodium-dependent serotonin transporter IC50 = 6120.0 nM 5.21 Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation 16033275

Literature References

PubMed DOI Target Context # Activities
16033275 10.1021/jm049021k Sodium-dependent dopamine transporter 3
16033275 10.1021/jm049021k Sodium-dependent serotonin transporter 2
16033275 10.1021/jm049021k Norepinephrine transporter 2
16033275 10.1021/jm049021k Monoamine transporters; Norepinephrine & serotonin 1
16033275 10.1021/jm049021k Monoamine transporters; serotonin & dopamine 1
16033275 10.1021/jm049021k Monoamine transporters; Norepininephrine & dopamine 1

Data from ChEMBL 36 via Core Engine