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Compound Detail

CHEMBL5286057

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O=C1c2ccccc2C(=O)N1c1nc2scc(-c3ccc(-c4ccccc4)cc3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286057
Phase Preclinical
Structure Type MOL
InChI Key SECUCQVMIILVSM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.93
ALogP
6
HBA
0
HBD
67.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14N4O2S
MW 422.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 IC50 5.24 5.24 5791.0 1
LN-18
CHEMBL4296458
 IC50 5.05 5.05 8970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 IC50 = 5791.0 nM 5.24 Cytotoxicity against rat C6 cells assessed as cell viability measured upto 108 h... 36494051
LN-18 IC50 = 8970.0 nM 5.05 Cytotoxicity against human LN-18 cells assessed as cell viability measured upto ... 36494051

Literature References

PubMed DOI Target Context # Activities
36494051 10.1016/j.bmcl.2022.129103 C6 1
36494051 10.1016/j.bmcl.2022.129103 LN-18 1
36494051 10.1016/j.bmcl.2022.129103 No relevant target 1

Data from ChEMBL 36 via Core Engine