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Compound Detail

CHEMBL567420

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O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567420
Phase Preclinical
Structure Type MOL
InChI Key GDIIDJFJQPVPOO-LICLKQGHSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
3.37
ALogP
4
HBA
2
HBD
61.7
PSA (Ų)
0.57
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 C16H12N2O2S
MW 296.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.66

Activity Summary

EC50 1 meas. best 6.52
IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 EC50 6.52 6.52 300.0 1
SK-N-MC
CHEMBL614163
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 EC50 = 300.0 nM 6.52 Cytotoxicity against human HCT116 p53 +/+ and -/- cells after 72 hrs by MTT assa... 23306052
SK-N-MC IC50 = 1000.0 nM 6.0 Antiproliferative activity against human SK-N-MC cells after 96 hrs by MTT assay 19601577

Literature References

PubMed DOI Target Context # Activities
19601577 10.1021/jm900552r SK-N-MC 1
23306052 10.1016/j.bmc.2012.12.012 Unchecked 1
23306052 10.1016/j.bmc.2012.12.012 HCT-116 1
38306882 10.1016/j.bmc.2024.117610 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine