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Compound Detail

CHEMBL4562857

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CNC(=S)N/N=C/c1ncccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562857
Phase Preclinical
Structure Type MOL
InChI Key MRHLYPRLUNSWII-NTUHNPAUSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
0.58
ALogP
4
HBA
2
HBD
52.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15N5S
MW 237.33
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.96

Activity Summary

IC50 5 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.05 6.05 900.0 1
SW480
CHEMBL612544
 IC50 5.54 5.38 2900.0 2
WI-38
CHEMBL614391
 IC50 5.28 5.28 5200.0 1
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 900.0 nM 6.05 Cytotoxicity against human A2780 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 2900.0 nM 5.54 Cytotoxicity against triapine-resistant human SW480 cells incubated for 72 hrs b... 27336684
WI-38 IC50 = 5200.0 nM 5.28 Cytotoxicity against human WI38 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 5980.0 nM 5.22 Cytotoxicity against human SW480 cells incubated for 72 hrs by MTT assay 27336684
Unchecked IC50 = 7200.0 nM 5.14 Cytotoxicity against human KBC1 cells incubated for 72 hrs by MTT assay 27336684

Literature References

PubMed DOI Target Context # Activities
27336684 10.1021/acs.jmedchem.6b00342 SW480 5
27336684 10.1021/acs.jmedchem.6b00342 A2780 2
27336684 10.1021/acs.jmedchem.6b00342 Unchecked 2
27336684 10.1021/acs.jmedchem.6b00342 HL-60 2
27336684 10.1021/acs.jmedchem.6b00342 No relevant target 1
27336684 10.1021/acs.jmedchem.6b00342 KB 3-1 1
27336684 10.1021/acs.jmedchem.6b00342 WI-38 1

Data from ChEMBL 36 via Core Engine