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Compound Detail

CHEMBL4447179

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CNc1cccnc1/C=N/NC(=S)N(C)C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447179
Phase Preclinical
Structure Type MOL
InChI Key HDWYPNVSPBUTCS-FTPOTTDRSA-N
Parent Compound CHEMBL4597749
Active Moiety CHEMBL4597749
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
0.89
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 C10H16ClN5S
MW 273.79
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.59

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 6.195 300.0 2
A2780
CHEMBL614004
 IC50 6.4 6.4 400.0 1
WI-38
CHEMBL614391
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3100.0 1
KB 3-1
CHEMBL614590
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 300.0 nM 6.52 Cytotoxicity against triapine-resistant human SW480 cells incubated for 72 hrs b... 27336684
A2780 IC50 = 400.0 nM 6.4 Cytotoxicity against human A2780 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 1360.0 nM 5.87 Cytotoxicity against human SW480 cells incubated for 72 hrs by MTT assay 27336684
WI-38 IC50 = 1700.0 nM 5.77 Cytotoxicity against human WI38 cells incubated for 72 hrs by MTT assay 27336684
Unchecked IC50 = 3100.0 nM 5.51 Cytotoxicity against human KBC1 cells incubated for 72 hrs by MTT assay 27336684
KB 3-1 IC50 = 4200.0 nM 5.38 Cytotoxicity against human KB-3-1 cells incubated for 72 hrs by MTT assay 27336684

Literature References

PubMed DOI Target Context # Activities
27336684 10.1021/acs.jmedchem.6b00342 SW480 4
27336684 10.1021/acs.jmedchem.6b00342 A2780 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 KB 3-1 1
27336684 10.1021/acs.jmedchem.6b00342 WI-38 1

Data from ChEMBL 36 via Core Engine