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Compound Detail

CHEMBL4089082

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CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN[C@@H]2N3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089082
Phase Preclinical
Structure Type MOL
InChI Key ZIGIADNCAWZUAB-CTNGQTDRSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.42
ALogP
4
HBA
3
HBD
62.4
PSA (Ų)
0.77
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 C21H25N3O2
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.04

Activity Summary

IC50 4 meas. best 9.0
Ki 1 meas. best 9.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 Ki 9.88 9.88 0.1 1
Cholinesterase
CHEMBL1914
 IC50 9.0 9.0 1.0 2
Acetylcholinesterase
CHEMBL220
 IC50 6.96 6.96 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase Ki = 0.131 nM 9.88 Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by E... 27936444
Cholinesterase IC50 = 1.0 nM 9.0 Inhibition of human erythrocyte BChE using S-butyrylthiocholine as substrate pre... 27936444
Cholinesterase IC50 = 1.0 nM 9.0 Inhibition of BChE (unknown origin) 35858523
Acetylcholinesterase IC50 = 110.0 nM 6.96 Inhibition of human plasma AChE using acetyl-(beta-methyl)thiocholine as substra... 27936444
Acetylcholinesterase IC50 = 110.0 nM 6.96 Inhibition of AChE (unknown origin) 35858523

Literature References

PubMed DOI Target Context # Activities
27936444 10.1016/j.ejmech.2016.11.056 Cholinesterase 2
27936444 10.1016/j.ejmech.2016.11.056 Acetylcholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Acetylcholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Cholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine