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Compound Detail

CHEMBL1812740

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Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812740
Phase Preclinical
Structure Type MOL
InChI Key LBLVIDUIWXYVNG-AITUJVMLSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.66
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27NO2
MW 313.44
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.54

Activity Summary

IC50 7 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.32 8.32 4.8 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.91 6.91 122.0 1
Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4
CHEMBL3885595
 IC50 5.89 5.89 1300.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.7 5.7 2010.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 5.14 5.14 7300.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 5.02 5.02 9500.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 4.8 nM 8.32 Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Sodium-dependent noradrenaline transporter IC50 = 122.0 nM 6.91 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 = 1300.0 nM 5.89 Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHS... 21058665
Sodium-dependent serotonin transporter IC50 = 2010.0 nM 5.7 Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 7300.0 nM 5.14 Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as i... 21058665
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 9500.0 nM 5.02 Antagonist activity against human muscle-type alpha1beta1gammadelta nAChR in TE6... 21058665
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 11000.0 nM 4.96 Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as i... 21058665

Literature References

PubMed DOI Target Context # Activities
21058665 10.1021/jm100994w Mus musculus 5
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