Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3122167

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3122167
Phase Preclinical
Structure Type MOL
InChI Key KBNHGKIAHMMUCH-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

365.9
MW (Da)
4.66
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O
MW 365.86
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

IC50 5 meas. best 7.34
Ki 2 meas. best 7.19
Kd 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 7.34 7.34 46.0 1
Acetylcholinesterase
CHEMBL220
 IC50 7.19 7.19 65.0 2
Acetylcholinesterase
CHEMBL220
 Ki 7.19 7.165 65.0 2
Cholinesterase
CHEMBL1914
 IC50 6.04 6.04 920.0 2
Acetylcholinesterase
CHEMBL4078
 Kd 5.75 5.75 1760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 46.0 nM 7.34 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24389509
Acetylcholinesterase IC50 = 65.0 nM 7.19 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 24389509
Acetylcholinesterase IC50 = 65.0 nM 7.19 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 25016233
Acetylcholinesterase Ki = 65.0 nM 7.19 Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide a... 24389509
Acetylcholinesterase Ki = 73.0 nM 7.14 Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide a... 24389509
Cholinesterase IC50 = 920.0 nM 6.04 Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... 24389509
Cholinesterase IC50 = 920.0 nM 6.04 Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... 25016233
Acetylcholinesterase Kd = 1760.0 nM 5.75 Displacement of propidium from electric eel AChE peripheral anionic site assesse... 24389509

Literature References

PubMed DOI Target Context # Activities
24389509 10.1016/j.ejmech.2013.12.008 Acetylcholinesterase 10
24389509 10.1016/j.ejmech.2013.12.008 ADMET 1
24389509 10.1016/j.ejmech.2013.12.008 Amyloid-beta precursor protein 1
24389509 10.1016/j.ejmech.2013.12.008 Cholinesterase 1
25016233 10.1016/j.ejmech.2014.07.021 Cholinesterase 1
25016233 10.1016/j.ejmech.2014.07.021 Acetylcholinesterase 1
25016233 10.1016/j.ejmech.2014.07.021 Amyloid-beta precursor protein 1
25016233 10.1016/j.ejmech.2014.07.021 Microtubule-associated protein tau 1

Data from ChEMBL 36 via Core Engine