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

CHEMBL1812743

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(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812743
Phase Preclinical
Structure Type MOL
InChI Key MZBDCJWEXVZTQQ-AYEZKCMBSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
5.74
ALogP
4
HBA
0
HBD
38.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN2O2
MW 408.93
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.46

Activity Summary

IC50 6 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.41 8.41 3.9 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.58 7.58 26.0 1
Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4
CHEMBL3885595
 IC50 5.75 5.75 1800.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.7 5.7 2000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 4.82 4.82 15000.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 3.9 nM 8.41 Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Sodium-dependent noradrenaline transporter IC50 = 26.0 nM 7.58 Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 IC50 = 1800.0 nM 5.75 Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHS... 21058665
Sodium-dependent serotonin transporter IC50 = 2000.0 nM 5.7 Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 15000.0 nM 4.82 Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as i... 21058665
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 19000.0 nM 4.72 Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE6... 21058665

Literature References

PubMed DOI Target Context # Activities
21058665 10.1021/jm100994w Mus musculus 5
21058665 10.1021/jm100994w Unchecked 3
21058665 10.1021/jm100994w Acetylcholine receptor; alpha1/beta1/delta/gamma 2
21058665 10.1021/jm100994w Neuronal acetylcholine receptor; alpha4/beta4 2
21058665 10.1021/jm100994w Neuronal acetylcholine receptor; alpha4/beta2 2
21058665 10.1021/jm100994w Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 2
21058665 10.1021/jm100994w Sodium-dependent serotonin transporter 1
21058665 10.1021/jm100994w Sodium-dependent noradrenaline transporter 1
21058665 10.1021/jm100994w Sodium-dependent dopamine transporter 1
21058665 10.1021/jm100994w Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine