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Compound Detail

CHEMBL130835

PIPERTRAMINE AMIDE
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COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130835
Name PIPERTRAMINE AMIDE
Phase Preclinical
Structure Type MOL
InChI Key UWKMFEOQWPCWLU-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

715.0
MW (Da)
7.65
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H66N4O4
MW 715.04
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness -0.42

Activity Summary

EC50 11 meas. best 10.5
Ki 5 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Left atrium
CHEMBL2367407
 EC50 10.5 9.655 0.0 4
Cavia porcellus
CHEMBL369
 EC50 9.4 9.4 0.4 1
Right atrium
CHEMBL2367363
 EC50 9.01 8.6983 1.0 6
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.04 8.04 9.2 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.78 7.78 16.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.01 7.01 97.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.97 6.97 108.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.74 6.74 183.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Left atrium EC50 = 0.03162 nM 10.5 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Left atrium EC50 = 0.04169 nM 10.38 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Cavia porcellus EC50 = 0.3981 nM 9.4 Inotropic responses, induced by the compound in electrically paced (Hz) guinea p... 11708906
Left atrium EC50 = 0.5888 nM 9.23 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Right atrium EC50 = 0.9772 nM 9.01 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Right atrium EC50 = 1.514 nM 8.82 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Right atrium EC50 = 1.549 nM 8.81 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Right atrium EC50 = 2.291 nM 8.64 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Left atrium EC50 = 3.09 nM 8.51 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Right atrium EC50 = 3.162 nM 8.5 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Right atrium EC50 = 3.89 nM 8.41 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Muscarinic acetylcholine receptor M2 Ki = 9.2 nM 8.04 Affinity for human muscarinic acetylcholine receptor M2 expressed in CHO-K1 cell... 11708906
Muscarinic acetylcholine receptor M4 Ki = 16.6 nM 7.78 Affinity for human M4 cloned muscarinic receptor subtype expressed in CHO-K1 cel... 11708906
Muscarinic acetylcholine receptor M3 Ki = 97.2 nM 7.01 Affinity for human M3 cloned muscarinic receptor subtype expressed in CHO-K1 cel... 11708906
Muscarinic acetylcholine receptor M1 Ki = 108.0 nM 6.97 Affinity for human M1 cloned muscarinic receptor subtype expressed in CHO-K1 cel... 11708906
Muscarinic acetylcholine receptor M5 Ki = 183.0 nM 6.74 Affinity for human muscarinic acetylcholine receptor M5 subtype expressed in CHO... 11708906

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-004-0010-1 Right atrium 44
- 10.1007/s00044-004-0010-1 Left atrium 40
- 10.1007/s00044-004-0010-1 Muscarinic acetylcholine receptor M2 4
11708906 10.1021/jm0155594 Cavia porcellus 2
- 10.1007/s00044-004-0010-1 Muscarinic acetylcholine receptor M5 2
- 10.1007/s00044-004-0010-1 Muscarinic acetylcholine receptor M4 2
- 10.1007/s00044-004-0010-1 Muscarinic acetylcholine receptor M3 2
- 10.1007/s00044-004-0010-1 Muscarinic acetylcholine receptor M1 2
11708906 10.1021/jm0155594 Muscarinic acetylcholine receptor M1 1
11708906 10.1021/jm0155594 Muscarinic acetylcholine receptor M2 1
11708906 10.1021/jm0155594 Muscarinic acetylcholine receptor M3 1
11708906 10.1021/jm0155594 Muscarinic acetylcholine receptor M4 1
11708906 10.1021/jm0155594 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine