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Compound Detail

CHEMBL153821

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CC1CCCC(C)N1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153821
Phase Preclinical
Structure Type MOL
InChI Key BGUNJPMNAQNPJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.30
ALogP
7
HBA
2
HBD
91.3
PSA (Ų)
0.55
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 C21H30N6O
MW 382.51
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4500.0 nM 5.35 Inhibition of guinea pig acetylcholinesterase 8496937

Literature References

PubMed DOI Target Context # Activities
8496937 10.1021/jm00057a007 Acetylcholinesterase 1
8496937 10.1021/jm00057a007 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine