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Compound Detail

CHEMBL487280

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CC(C)=CCc1cccc2c(C[C@H]3C(=O)N[C@@H](C)C(=O)N3O)c[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487280
Phase Preclinical
Structure Type MOL
InChI Key UDQXPGDOXIBTDM-LRDDRELGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.32
ALogP
3
HBA
3
HBD
85.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O3
MW 341.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.52

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.14 5.14 7310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7310.0 nM 5.14 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 18505285

Literature References

PubMed DOI Target Context # Activities
18505285 10.1021/np700737g A549 1

Data from ChEMBL 36 via Core Engine