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Compound Detail

CHEMBL4434896

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O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434896
Phase Preclinical
Structure Type MOL
InChI Key WLJLRSNSESMWED-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.32
ALogP
9
HBA
0
HBD
116.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11N5O4S
MW 405.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BHK-21
CHEMBL614527
 IC50 6.0 6.0 1010.0 1
NCI-H157
CHEMBL614783
 IC50 6.0 6.0 1010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BHK-21 IC50 = 1010.0 nM 6.0 Cytotoxicity against BHK21 cells assessed as reduction in cell viability after 4... 31404864
NCI-H157 IC50 = 1010.0 nM 6.0 Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit... 31404864

Literature References

PubMed DOI Target Context # Activities
31404864 10.1016/j.ejmech.2019.111587 BHK-21 1
31404864 10.1016/j.ejmech.2019.111587 NCI-H157 1

Data from ChEMBL 36 via Core Engine