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Compound Detail

CHEMBL179971

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CN(C)CCN1C(=O)c2cccc3c2c(cc2nc(N)sc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179971
Phase Preclinical
Structure Type MOL
InChI Key CBYOVKAIGHVDHG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.19
ALogP
6
HBA
1
HBD
79.5
PSA (Ų)
0.74
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 C17H16N4O2S
MW 340.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.3 6.3 500.0 1
P388
CHEMBL389
 IC50 5.99 5.99 1027.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 500.0 nM 6.3 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B dye assay 17707644
P388 IC50 = 1027.0 nM 5.99 Cytotoxicity against mouse P388 cells after 48 hrs by tetrazolium-formazan metho... 17707644

Literature References

PubMed DOI Target Context # Activities
15780603 10.1016/j.bmcl.2005.02.053 Calf thymus DNA 1
17707644 10.1016/j.bmc.2007.07.008 A549 1
17707644 10.1016/j.bmc.2007.07.008 P388 1

Data from ChEMBL 36 via Core Engine