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Compound Detail

CHEMBL4449505

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Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449505
Phase Preclinical
Structure Type MOL
InChI Key SCMXESQSYFGNKT-BNFZFUHLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.61
ALogP
5
HBA
0
HBD
86.0
PSA (Ų)
0.48
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 C18H17N3O3
MW 323.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549/CDDP
CHEMBL4483225
 IC50 5.19 5.19 6390.0 1
A549
CHEMBL392
 IC50 4.76 4.76 17330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549/CDDP IC50 = 6390.0 nM 5.19 Antiproliferative activity against human A549/CDDP cells after 72 hrs by MTT ass... 26891099
A549 IC50 = 17330.0 nM 4.76 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 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