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Compound Detail

CHEMBL1834077

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c1ccc(C(Nc2ccnc(N3CCNCC3)n2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834077
Phase Preclinical
Structure Type MOL
InChI Key PSBOCDRVKVEKLS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.09
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5
MW 345.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.5 4.5 31300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 31300.0 nM 4.5 Inhibition of human AChE by Ellman's assay 21873056

Literature References

PubMed DOI Target Context # Activities
21873056 10.1016/j.bmcl.2011.07.091 Unchecked 2
21873056 10.1016/j.bmcl.2011.07.091 Acetylcholinesterase 2
21873056 10.1016/j.bmcl.2011.07.091 Cholinesterase 1

Data from ChEMBL 36 via Core Engine