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Compound Detail

CHEMBL4286224

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Cn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/N=C/c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286224
Phase Preclinical
Structure Type MOL
InChI Key JFBBVGJTQZHFEB-FUGLAMTBSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.62
ALogP
6
HBA
0
HBD
72.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F3N4O2S
MW 406.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.65

Activity Summary

IC50 4 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.93 4.93 11830.0 1
HEp-2
CHEMBL614735
 IC50 4.58 4.58 26390.0 1
HT-29
CHEMBL384
 IC50 4.32 4.32 47770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 11830.0 nM 4.93 Cytotoxicity against human HL60 cells assessed as inhibition of cell viability a... 29329071
HEp-2 IC50 = 26390.0 nM 4.58 Cytotoxicity against human Hep2 cells assessed as inhibition of cell viability a... 29329071
HT-29 IC50 = 47770.0 nM 4.32 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 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