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Compound Detail

CHEMBL4241871

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NNc1nc(NN)nc(NCCNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241871
Phase Preclinical
Structure Type MOL
InChI Key LEIQGNPIFLEVGW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
1.98
ALogP
10
HBA
7
HBD
184.6
PSA (Ų)
0.10
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N11O
MW 469.51
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1000.0 nM 6.0 Inhibition of equine BuChE 38852337

Literature References

PubMed DOI Target Context # Activities
29549842 10.1016/j.ejmech.2018.03.014 Leishmania amazonensis 2
29549842 10.1016/j.ejmech.2018.03.014 Unchecked 2
38852337 10.1016/j.ejmech.2024.116569 Cholinesterase 2
29549842 10.1016/j.ejmech.2018.03.014 J774.A1 1

Data from ChEMBL 36 via Core Engine