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Compound Detail

CHEMBL4284233

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O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284233
Phase Preclinical
Structure Type MOL
InChI Key MSJJHURCZMGUJO-ZVBGSRNCSA-N
5
Targets
6
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 -2.30

Activity Summary

IC50 6 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.99 4.99 10170.0 1
NCI-H292
CHEMBL614733
 IC50 4.64 4.64 22770.0 1
HT-29
CHEMBL384
 IC50 4.62 4.62 23890.0 1
HL-60
CHEMBL383
 IC50 4.53 4.53 29290.0 1
HEp-2
CHEMBL614735
 IC50 4.46 4.46 34240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 10170.0 nM 4.99 Cytotoxicity against human K562 cells assessed as inhibition of cell viability a... 29329071
NCI-H292 IC50 = 22770.0 nM 4.64 Cytotoxicity against human NCI-H292 cells assessed as inhibition of cell viabili... 29329071
HT-29 IC50 = 23890.0 nM 4.62 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 29329071
HL-60 IC50 = 29290.0 nM 4.53 Cytotoxicity against human HL60 cells assessed as inhibition of cell viability a... 29329071
HEp-2 IC50 = 34240.0 nM 4.46 Cytotoxicity against human Hep2 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