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Compound Detail

CHEMBL4080419

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CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080419
Phase Preclinical
Structure Type MOL
InChI Key JGKVRIIESWJRSI-UHFFFAOYSA-N
Parent Compound CHEMBL4089230
Active Moiety CHEMBL4089230
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.72
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.52
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 C30H38ClN3O
MW 492.11
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.03

Activity Summary

Ki 2 meas. best 10.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 Ki 10.95 10.085 0.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase Ki = 0.0111 nM 10.95 Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide... 29227101
Cholinesterase Ki = 0.603 nM 9.22 Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide... 29227101

Literature References

PubMed DOI Target Context # Activities
29227101 10.1021/acs.jmedchem.7b01086 ADMET 7
29227101 10.1021/acs.jmedchem.7b01086 Cholinesterase 7
29227101 10.1021/acs.jmedchem.7b01086 Mus musculus 6
29227101 10.1021/acs.jmedchem.7b01086 Plasma 4
29227101 10.1021/acs.jmedchem.7b01086 Brain 1
29227101 10.1021/acs.jmedchem.7b01086 Unchecked 1
29227101 10.1021/acs.jmedchem.7b01086 HepG2 1
29227101 10.1021/acs.jmedchem.7b01086 SH-SY5Y 1
29227101 10.1021/acs.jmedchem.7b01086 Butyrylcholinesterase 1

Data from ChEMBL 36 via Core Engine