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Compound Detail

CHEMBL71049

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CN(CCc1cc(Cl)c(Cl)cc1I)CCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71049
Phase Preclinical
Structure Type MOL
InChI Key YREMDYBBCZPYRE-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.2
MW (Da)
4.17
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.50
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 C15H21Cl2IN2
MW 427.16
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.29

Activity Summary

Ki 6 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.27 9.09 0.5 2
D(2) dopamine receptor
CHEMBL339
 Ki 5.88 5.88 1311.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.16 5.16 7000.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 4.73 4.73 18537.0 1
Glutamate receptor ionotropic, NMDA 2C
CHEMBL401
 Ki 4.6 4.6 24900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.54 nM 9.27 Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-P... 1319493
Sigma non-opioid intracellular receptor 1 Ki = 1.23 nM 8.91 Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pen... 1319493
D(2) dopamine receptor Ki = 1311.0 nM 5.88 Binding affinity against Dopamine receptor D2 from rat brain, using [3H](-)-sulp... 1319493
Muscarinic acetylcholine receptor Ki = 7000.0 nM 5.16 Binding affinity against muscarinic cholinergic receptor from rat brain, using [... 1319493
Kappa-type opioid receptor Ki = 18537.0 nM 4.73 Binding affinity against Opioid receptor kappa 1 from guinea pig brain, using [3... 1319493
Glutamate receptor ionotropic, NMDA 2C Ki = 24900.0 nM 4.6 Binding affinity against phencyclidine (PCP) receptor from guinea pig brain, usi... 1319493

Literature References

PubMed DOI Target Context # Activities
1319493 10.1021/jm00090a012 Sigma non-opioid intracellular receptor 1 2
1319493 10.1021/jm00090a012 Kappa-type opioid receptor 1
1319493 10.1021/jm00090a012 Glutamate receptor ionotropic, NMDA 2C 1
1319493 10.1021/jm00090a012 D(2) dopamine receptor 1
1319493 10.1021/jm00090a012 Muscarinic acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine