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Compound Detail

CHEMBL350442

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C=Cc1cccn1N(C)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350442
Phase Preclinical
Structure Type MOL
InChI Key PMRGRIKEHLCIFM-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

199.3
MW (Da)
2.43
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.76
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 C12H13N3
MW 199.26
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.82

Activity Summary

IC50 7 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.68 6.35 210.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 5.29 5.29 5100.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.23 5.23 5900.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.06 4.905 8800.0 2
Rattus norvegicus
CHEMBL376
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 IC50 = 210.0 nM 6.68 Compound was tested for inhibition of [3H]clonidine against Alpha-2 adrenergic r... 8558530
Adrenergic receptor alpha-2 IC50 = 950.0 nM 6.02 Compound was tested for inhibition of [3H]yohimbine against Alpha-2 adrenergic r... 8558530
Muscarinic acetylcholine receptor M1 IC50 = 5100.0 nM 5.29 Compound was tested for inhibition of [3H]pirenzepine binding against Muscarinic... 8558530
Adrenergic receptor alpha-1 IC50 = 5900.0 nM 5.23 Compound was tested for inhibition of [3H]WB-4101 against Alpha-1 adrenergic rec... 8558530
Muscarinic acetylcholine receptor IC50 = 8800.0 nM 5.06 Inhibition of radioligand [3H]QNB binding (competitive inhibition) to muscarinic... 8558530
Rattus norvegicus IC50 = 14000.0 nM 4.85 Compound was tested for inhibition of [3H]norepinephrine against rat whole brain... 8558530
Muscarinic acetylcholine receptor IC50 = 18000.0 nM 4.75 Inhibition of radioligand [3H]QNB binding to muscarinic acetylcholine receptor i... 8558530

Literature References

PubMed DOI Target Context # Activities
8558530 10.1021/jm950644v Mus musculus 8
8558530 10.1021/jm950644v Rattus norvegicus 3
8558530 10.1021/jm950644v Muscarinic acetylcholine receptor 2
8558530 10.1021/jm950644v Adrenergic receptor alpha-2 2
8558530 10.1021/jm950644v Adrenergic receptor alpha-1 1
8558530 10.1021/jm950644v Muscarinic acetylcholine receptor M1 1
8558530 10.1021/jm950644v Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine