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Compound Detail

CHEMBL1812745

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COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812745
Phase Preclinical
Structure Type MOL
InChI Key VMITZEMDDZVHBZ-XNISGKROSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
3.39
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
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 C17H22ClNO2
MW 307.82
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.15

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.0 9.0 1.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.96 8.96 1.1 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.7 8.7 2.0 1
Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4
CHEMBL3885595
 IC50 5.44 5.44 3600.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.01 5.01 9800.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 4.62 4.62 24000.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 1.0 nM 9.0 Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Sodium-dependent noradrenaline transporter IC50 = 1.1 nM 8.96 Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]... 21058665
Sodium-dependent dopamine transporter IC50 = 2.0 nM 8.7 Inhibition of human DAT 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 = 3600.0 nM 5.44 Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHS... 21058665
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 9800.0 nM 5.01 Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as i... 21058665
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 24000.0 nM 4.62 Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as i... 21058665
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 26000.0 nM 4.58 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 4
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

Data from ChEMBL 36 via Core Engine