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Compound Detail

CHEMBL4204226

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O=C(c1sc(Nc2ccccc2)nc1-c1ccccc1)c1cnc2ccc(Br)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204226
Phase Preclinical
Structure Type MOL
InChI Key TVKRJRSZKXKPOQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
6.19
ALogP
6
HBA
1
HBD
59.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15BrN4OS
MW 475.37
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.74

Literature References

PubMed DOI Target Context # Activities
29138027 10.1016/j.bmcl.2017.10.060 Unchecked 2
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