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Compound Detail

CHEMBL172233

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CC(C1=C(CCN(C)CCF)Cc2ccccc21)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172233
Phase Preclinical
Structure Type MOL
InChI Key YRDKYTTYDOWYLC-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.49
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.75
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 C21H25FN2
MW 324.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.55

Activity Summary

Ki 6 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 Ki 8.14 8.14 7.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.49 7.49 32.4 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.36 6.36 436.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.22 6.22 602.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.15 6.15 708.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 7.244 nM 8.14 Compound was evaluated for binding affinity towards cloned human histamine H1 re... 12593665
Muscarinic acetylcholine receptor M2 Ki = 32.36 nM 7.49 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stabl... 12593665
Muscarinic acetylcholine receptor M4 Ki = 436.52 nM 6.36 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stabl... 12593665
Muscarinic acetylcholine receptor M1 Ki = 602.56 nM 6.22 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stabl... 12593665
Muscarinic acetylcholine receptor M3 Ki = 707.95 nM 6.15 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stabl... 12593665
Muscarinic acetylcholine receptor M5 Ki = 1995.26 nM 5.7 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stabl... 12593665

Literature References

PubMed DOI Target Context # Activities
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M1 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M2 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M3 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M4 1
12593665 10.1021/jm020895l Muscarinic acetylcholine receptor M5 1
12593665 10.1021/jm020895l Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine