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Compound Detail

CHEMBL4211161

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CN(C)c1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cnc2ccccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211161
Phase Preclinical
Structure Type MOL
InChI Key WMCFBASAXOQQQS-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
4.48
ALogP
7
HBA
1
HBD
62.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5OS
MW 397.89
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.13

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
29138027 10.1016/j.bmcl.2017.10.060 Unchecked 3
29138027 10.1016/j.bmcl.2017.10.060 A549 1
29138027 10.1016/j.bmcl.2017.10.060 HeLa 1
29138027 10.1016/j.bmcl.2017.10.060 U-87 MG 1
29138027 10.1016/j.bmcl.2017.10.060 Peritoneal macrophage 1

Data from ChEMBL 36 via Core Engine