Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2369206

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N=C(S)N/N=C/c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2369206
Phase Preclinical
Structure Type MOL
InChI Key UBFGBNPTIDPPMR-LHHJGKSTSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

247.2
MW (Da)
2.49
ALogP
2
HBA
3
HBD
48.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8F3N3S
MW 247.25
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 5.2 5.2 6270.0 1
K562
CHEMBL385
 IC50 5.19 4.83 6420.0 2
HT-29
CHEMBL384
 IC50 5.04 5.04 9020.0 1
NCI-H292
CHEMBL614733
 IC50 4.97 4.97 10760.0 1
HL-60
CHEMBL383
 IC50 4.89 4.89 12740.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.44 4.44 36230.0 1
PBMC
CHEMBL613107
 IC50 4.1 4.1 80170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 6270.0 nM 5.2 Cytotoxicity against human Hep2 cells assessed as inhibition of cell viability a... 29329071
K562 IC50 = 6420.0 nM 5.19 Cytotoxicity against human K562 cells assessed as inhibition of cell viability a... 29329071
HT-29 IC50 = 9020.0 nM 5.04 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 29329071
NCI-H292 IC50 = 10760.0 nM 4.97 Cytotoxicity against human NCI-H292 cells assessed as inhibition of cell viabili... 29329071
HL-60 IC50 = 12740.0 nM 4.89 Cytotoxicity against human HL60 cells assessed as inhibition of cell viability a... 29329071
K562 IC50 = 33980.0 nM 4.47 Cytotoxicity against human K562 cells assessed as inhibition of cell viability a... 29329071
Acetylcholinesterase IC50 = 36230.0 nM 4.44 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 30568755
PBMC IC50 = 80170.0 nM 4.1 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 K562 5
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
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] B 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] A 2
29329071 10.1016/j.ejmech.2017.12.040 Erythrocyte 1
29329071 10.1016/j.ejmech.2017.12.040 PBMC 1
29329071 10.1016/j.ejmech.2017.12.040 Unchecked 1
30568755 10.1039/C8MD00399H Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine