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Compound Detail

CHEMBL4294855

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O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294855
Phase Preclinical
Structure Type MOL
InChI Key AJWZKBRSENJCCL-ZVBGSRNCSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
5.18
ALogP
6
HBA
1
HBD
80.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11F3N4O2S
MW 392.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.20

Activity Summary

IC50 5 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H292
CHEMBL614733
 IC50 5.13 5.13 7410.0 1
HL-60
CHEMBL383
 IC50 4.94 4.94 11510.0 1
K562
CHEMBL385
 IC50 4.77 4.77 16860.0 1
HEp-2
CHEMBL614735
 IC50 4.56 4.56 27330.0 1
PBMC
CHEMBL613107
 IC50 4.27 4.27 53160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H292 IC50 = 7410.0 nM 5.13 Cytotoxicity against human NCI-H292 cells assessed as inhibition of cell viabili... 29329071
HL-60 IC50 = 11510.0 nM 4.94 Cytotoxicity against human HL60 cells assessed as inhibition of cell viability a... 29329071
K562 IC50 = 16860.0 nM 4.77 Cytotoxicity against human K562 cells assessed as inhibition of cell viability a... 29329071
HEp-2 IC50 = 27330.0 nM 4.56 Cytotoxicity against human Hep2 cells assessed as inhibition of cell viability a... 29329071
PBMC IC50 = 53160.0 nM 4.27 Cytotoxicity against human PBMC cells assessed as inhibition of cell viability a... 29329071

Literature References

PubMed DOI Target Context # Activities
29329071 10.1016/j.ejmech.2017.12.040 NCI-H292 2
29329071 10.1016/j.ejmech.2017.12.040 HEp-2 2
29329071 10.1016/j.ejmech.2017.12.040 HT-29 2
29329071 10.1016/j.ejmech.2017.12.040 HL-60 2
29329071 10.1016/j.ejmech.2017.12.040 K562 2
29329071 10.1016/j.ejmech.2017.12.040 Erythrocyte 1
29329071 10.1016/j.ejmech.2017.12.040 PBMC 1

Data from ChEMBL 36 via Core Engine