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Compound Detail

CHEMBL5270077

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O=[N+]([O-])c1ccc(-c2csc3nc(/N=C/c4ccc(Cl)cc4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270077
Phase Preclinical
Structure Type MOL
InChI Key DDTBIFUMOMFCHH-DJKKODMXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
4.77
ALogP
7
HBA
0
HBD
85.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10ClN5O2S
MW 383.82
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.91

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 IC50 5.06 5.06 8740.0 1
LN-18
CHEMBL4296458
 IC50 4.9 4.9 12560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 IC50 = 8740.0 nM 5.06 Cytotoxicity against rat C6 cells assessed as cell viability measured upto 108 h... 36494051
LN-18 IC50 = 12560.0 nM 4.9 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 8
36494051 10.1016/j.bmcl.2022.129103 LN-18 8
36494051 10.1016/j.bmcl.2022.129103 Unchecked 4
36494051 10.1016/j.bmcl.2022.129103 Serine/threonine-protein kinase AKT 2

Data from ChEMBL 36 via Core Engine