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Compound Detail

CHEMBL4093532

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CC(C)c1ccc(N2C(=O)C3CN(C)C4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093532
Phase Preclinical
Structure Type MOL
InChI Key MXDOMQLUKKJFBS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.68
ALogP
5
HBA
0
HBD
74.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O4
MW 402.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.91 4.91 12240.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.55 4.55 28460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 12240.0 nM 4.91 Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubate... 28552337
Mycobacterium tuberculosis IC50 = 28460.0 nM 4.55 Antimicrobial activity against Mycobacterium tuberculosis H37Rv by Alamar blue a... 28552337

Literature References

PubMed DOI Target Context # Activities
28552337 10.1016/j.bmcl.2017.05.050 Mycobacterium tuberculosis 3
28552337 10.1016/j.bmcl.2017.05.050 Acetylcholinesterase 1
28552337 10.1016/j.bmcl.2017.05.050 Vero 1

Data from ChEMBL 36 via Core Engine