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Compound Detail

CHEMBL231621

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CNC(=S)N/N=C(\c1ccccc1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL231621
Phase Preclinical
Structure Type MOL
InChI Key PHEXZTHQELHGRA-GHRIWEEISA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
1.93
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4S
MW 270.36
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.53

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.7 8.7 2.0 2
SK-N-MC
CHEMBL614163
 IC50 8.4 7.8675 4.0 4
Bel-7402
CHEMBL614279
 IC50 6.86 6.86 138.0 1
MRC5
CHEMBL614181
 IC50 5.63 5.63 2321.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2.0 nM 8.7 Antitumor activity against human K562 cells assessed as induction of cell death ... 19369075
K562 IC50 = 2.0 nM 8.7 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 20434816
SK-N-MC IC50 = 4.0 nM 8.4 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 17602603
SK-N-MC IC50 = 18.0 nM 7.75 Antiproliferative activity at human SK-N-MC cells after 72 hrs by MTT assay 22861499
SK-N-MC IC50 = 20.0 nM 7.7 Cytotoxicity against human SK-N-MC cells assessed as growth inhibition after 72 ... 23276209
SK-N-MC IC50 = 24.0 nM 7.62 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTS assay 21846118
Bel-7402 IC50 = 138.0 nM 6.86 Antitumor activity against human Bel7402 cells assessed as induction of cell dea... 19369075
MRC5 IC50 = 2321.0 nM 5.63 Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay 21846118
MRC5 IC50 = 2321.0 nM 5.63 Cytotoxicity against human MRC5 cells assessed as growth inhibition after 72 hrs... 23276209

Literature References

PubMed DOI Target Context # Activities
23276209 10.1021/jm301691s ADMET 5
21846118 10.1021/jm200924c SK-N-MC 3
17602603 10.1021/jm070445z MRC5 1
17602603 10.1021/jm070445z SK-N-MC 1
17602603 10.1021/jm070445z No relevant target 1
19369075 10.1016/j.bmcl.2009.03.135 K562 1
19369075 10.1016/j.bmcl.2009.03.135 Bel-7402 1
20434816 10.1016/j.ejmech.2010.04.009 K562 1
21846118 10.1021/jm200924c ADMET 1
21846118 10.1021/jm200924c MRC5 1
22861499 10.1021/jm300768u SK-N-MC 1
23276209 10.1021/jm301691s MRC5 1
23276209 10.1021/jm301691s SK-N-MC 1

Data from ChEMBL 36 via Core Engine