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Compound Detail

CHEMBL541284

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Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541284
Phase Preclinical
Structure Type MOL
InChI Key RQQAHFSSIAWEPI-UHFFFAOYSA-N
Parent Compound CHEMBL1190617
Active Moiety CHEMBL1190617
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.83
ALogP
5
HBA
0
HBD
72.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31ClN2O4
MW 458.99
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

Ki 7 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 10.3 10.3 0.1 2
Sigma 2 receptor
CHEMBL613288
 Ki 8.41 8.41 3.9 1
Unchecked
CHEMBL612545
 Ki 6.46 6.0 350.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.06 6.06 880.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 5.77 5.77 1710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.05 nM 10.3 Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in ... 8027978
Sigma non-opioid intracellular receptor 1 Ki = 0.05 nM 10.3 Shows potent sigma ligands for [3H](=)-PENT-labeled sigma site in guinea pig 8027978
Sigma 2 receptor Ki = 3.93 nM 8.41 The compound was evaluated for affinity at sigma-2 site by inhibition of [3H]1,3... 8027978
Unchecked Ki = 350.0 nM 6.46 Binding affinity for sigma-1 site over dopamine (D2) receptor in rat using [3H]s... 8027978
Muscarinic acetylcholine receptor M1 Ki = 880.0 nM 6.06 Binding affinity was measured as selectivity for sigma-1 site over muscarinic (M... 8027978
Muscarinic acetylcholine receptor M2 Ki = 1710.0 nM 5.77 Binding affinity was measured as selectivity for sigma 1 site over muscarinic (M... 8027978
Unchecked Ki = 2900.0 nM 5.54 Binding affinity for sigma-1 site over dopamine receptor D1 in rat using [3H]SCH... 8027978

Literature References

PubMed DOI Target Context # Activities
8027978 10.1021/jm00039a008 Sigma non-opioid intracellular receptor 1 2
8027978 10.1021/jm00039a008 Unchecked 2
8027978 10.1021/jm00039a008 Muscarinic acetylcholine receptor M1 2
8027978 10.1021/jm00039a008 Muscarinic acetylcholine receptor M2 2
8027978 10.1021/jm00039a008 Glutamate NMDA receptor 2
8027978 10.1021/jm00039a008 Sigma 2 receptor 1
8027978 10.1021/jm00039a008 Opioid receptor 1
8027978 10.1021/jm00039a008 D(1A) dopamine receptor 1
8027978 10.1021/jm00039a008 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine