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Compound Detail

CHEMBL5440519

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O=C(c1ccccc1)C1CCN(C(=O)C2CCN(c3nnc(-c4ccccc4)o3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440519
Phase Preclinical
Structure Type MOL
InChI Key WSWKRJDWAPTJEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.07
ALogP
6
HBA
0
HBD
79.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3
MW 444.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.43 4.43 37500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 37500.0 nM 4.43 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37736177

Literature References

PubMed DOI Target Context # Activities
37736177 10.1021/acsmedchemlett.3c00295 Mycobacterium tuberculosis 2
37736177 10.1021/acsmedchemlett.3c00295 HepG2 2

Data from ChEMBL 36 via Core Engine