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Compound Detail

CHEMBL383013

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CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CCN(C)[C@H]2N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383013
Phase Preclinical
Structure Type MOL
InChI Key NKJRRVBTMYRXRB-JTHBVZDNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.79
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.83
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 C23H29N3O2
MW 379.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.28

Activity Summary

IC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 5100.0 nM 5.29 Anticholinesterase activity against human plasma BChE 16570913

Literature References

PubMed DOI Target Context # Activities
16570913 10.1021/jm050578p Cholinesterase 1
16570913 10.1021/jm050578p Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine