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Compound Detail

CHEMBL3125742

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COc1ccc(-c2nc3cc(-c4csc(C#N)c4)cnc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3125742
Phase Preclinical
Structure Type MOL
InChI Key VHPQESZVBQCVDM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.23
ALogP
5
HBA
1
HBD
74.6
PSA (Ų)
0.61
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 C18H12N4OS
MW 332.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.16

Literature References

PubMed DOI Target Context # Activities
24462666 10.1016/j.bmcl.2013.12.123 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
24462666 10.1016/j.bmcl.2013.12.123 Serine/threonine-protein kinase TBK1 1

Data from ChEMBL 36 via Core Engine