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Compound Detail

CHEMBL2112432

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O=C1c2ccccc2-n2c(nc3cccnc32)CN1C[C@@H]1CCCN2CCCC[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112432
Phase Preclinical
Structure Type MOL
InChI Key GRHLUCFHEZMWMY-FXAWDEMLSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.64
ALogP
5
HBA
0
HBD
54.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 5.92
EC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 5.92 5.92 1200.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 4.92 4.92 12000.0 1
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 1200.0 nM 5.92 Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain corte... 10571170
Muscarinic acetylcholine receptor M2 IC50 = 12000.0 nM 4.92 Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat h... 10571170
Bovine viral diarrhea virus 1 EC50 = 17000.0 nM 4.77 Antiviral activity against Bovine viral diarrhea virus infected in MDBK cells as... 25082514

Literature References

PubMed DOI Target Context # Activities
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
10571170 10.1016/s0960-894x(99)00528-4 Muscarinic acetylcholine receptor M1 1
10571170 10.1016/s0960-894x(99)00528-4 Muscarinic acetylcholine receptor M2 1
10571170 10.1016/s0960-894x(99)00528-4 Muscarinic acetylcholine receptor M3 1
10571170 10.1016/s0960-894x(99)00528-4 Muscarinic acetylcholine receptors; M1 & M2 1
10571170 10.1016/s0960-894x(99)00528-4 Muscarinic acetylcholine receptor M1 and M3 1
25082514 10.1016/j.bmc.2014.06.043 MT4 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 Coxsackievirus B5 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Respiratory syncytial virus 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine