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Compound Detail

CHEMBL1096808

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C[S+]([O-])C1=C(N)C(=O)c2cccnc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096808
Phase Preclinical
Structure Type MOL
InChI Key MQCISYOMABQTNV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

236.2
MW (Da)
0.01
ALogP
5
HBA
1
HBD
96.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H8N2O3S
MW 236.25
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.12

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.89 5.89 1300.0 1
ADMET
CHEMBL612558
 IC50 5.71 5.71 1930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 20363637
ADMET IC50 = 1930.0 nM 5.71 Antiproliferative activity against human T cells after 48 hrs by MTT assay 20363637

Literature References

PubMed DOI Target Context # Activities
20363637 10.1016/j.bmc.2010.03.021 HL-60 1
20363637 10.1016/j.bmc.2010.03.021 ADMET 1
20363637 10.1016/j.bmc.2010.03.021 NON-PROTEIN TARGET 1
20363637 10.1016/j.bmc.2010.03.021 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine