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Compound Detail

CHEMBL4541862

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COc1cccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541862
Phase Preclinical
Structure Type MOL
InChI Key ASVUPMFWIZZSRJ-BNFZFUHLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.71
ALogP
4
HBA
0
HBD
52.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O2
MW 308.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.48 5.48 3300.0 1
A549/CDDP
CHEMBL4483225
 IC50 5.46 5.46 3440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 26891099
A549/CDDP IC50 = 3440.0 nM 5.46 Antiproliferative activity against human A549/CDDP cells after 72 hrs by MTT ass... 26891099

Literature References

PubMed DOI Target Context # Activities
26891099 10.1021/acs.jmedchem.5b01203 A549/CDDP 1
26891099 10.1021/acs.jmedchem.5b01203 A549 1

Data from ChEMBL 36 via Core Engine