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Compound Detail

CHEMBL2381881

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O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccccc2[N+](=O)[O-])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381881
Phase Preclinical
Structure Type MOL
InChI Key SBIYNEBTLQYSIN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.9
MW (Da)
2.60
ALogP
6
HBA
2
HBD
103.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN6O3S
MW 444.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.86

Activity Summary

IC50 3 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.34 5.34 4570.0 1
A549
CHEMBL392
 IC50 5.25 5.25 5580.0 1
MCF7
CHEMBL387
 IC50 5.13 5.13 7490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4570.0 nM 5.34 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 23602441
A549 IC50 = 5580.0 nM 5.25 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 23602441
MCF7 IC50 = 7490.0 nM 5.13 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23602441

Literature References

PubMed DOI Target Context # Activities
23602441 10.1016/j.bmcl.2013.03.099 HCT-116 1
23602441 10.1016/j.bmcl.2013.03.099 MCF7 1
23602441 10.1016/j.bmcl.2013.03.099 A549 1

Data from ChEMBL 36 via Core Engine