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Compound Detail

CHEMBL4446576

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

Basic Information

ChEMBL ID CHEMBL4446576
Phase Preclinical
Structure Type MOL
InChI Key DQVSEUUIXQTWRB-WUXMJOGZSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
0.43
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13N5S
MW 223.31
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.65

Activity Summary

IC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.52 6.4 300.0 2
A2780
CHEMBL614004
 IC50 6.52 6.52 300.0 1
KB 3-1
CHEMBL614590
 IC50 6.1 6.1 790.0 1
WI-38
CHEMBL614391
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 300.0 nM 6.52 Cytotoxicity against human A2780 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 300.0 nM 6.52 Cytotoxicity against triapine-resistant human SW480 cells incubated for 72 hrs b... 27336684
SW480 IC50 = 520.0 nM 6.28 Cytotoxicity against human SW480 cells incubated for 72 hrs by MTT assay 27336684
KB 3-1 IC50 = 790.0 nM 6.1 Cytotoxicity against human KB-3-1 cells incubated for 72 hrs by MTT assay 27336684
WI-38 IC50 = 1100.0 nM 5.96 Cytotoxicity against human WI38 cells incubated for 72 hrs by MTT assay 27336684
Unchecked IC50 = 1400.0 nM 5.85 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 3
27336684 10.1021/acs.jmedchem.6b00342 Unchecked 2
27336684 10.1021/acs.jmedchem.6b00342 No relevant target 1
27336684 10.1021/acs.jmedchem.6b00342 A2780 1
27336684 10.1021/acs.jmedchem.6b00342 KB 3-1 1
27336684 10.1021/acs.jmedchem.6b00342 WI-38 1
27336684 10.1021/acs.jmedchem.6b00342 HL-60 1

Data from ChEMBL 36 via Core Engine