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Compound Detail

CHEMBL5200785

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CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200785
Phase Preclinical
Structure Type MOL
InChI Key WVCVMKBNQDIONB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

541.4
MW (Da)
5.32
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28IN3O2
MW 541.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 9.96 9.96 0.1 1
Cholinesterase
CHEMBL5763
 IC50 9.47 9.47 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 0.11 nM 9.96 Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine io... 35969197
Cholinesterase IC50 = 0.34 nM 9.47 Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiochol... 35969197

Literature References

PubMed DOI Target Context # Activities
35969197 10.1021/acs.jmedchem.2c00944 Cholinesterase 2
35969197 10.1021/acs.jmedchem.2c00944 Acetylcholinesterase 1
35969197 10.1021/acs.jmedchem.2c00944 No relevant target 1
35969197 10.1021/acs.jmedchem.2c00944 ADMET 1

Data from ChEMBL 36 via Core Engine