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Compound Detail

CHEMBL4452153

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CNC(=S)N/N=C/c1ncccc1NC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452153
Phase Preclinical
Structure Type MOL
InChI Key PKKSQBNDJDTMPY-AWFSDRIXSA-N
Parent Compound CHEMBL4597042
Active Moiety CHEMBL4597042
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
0.55
ALogP
4
HBA
3
HBD
61.3
PSA (Ų)
0.40
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 C9H14ClN5S
MW 259.77
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.70

Activity Summary

IC50 6 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.96 5.96 1100.0 1
SW480
CHEMBL612544
 IC50 5.5 5.42 3160.0 2
KB 3-1
CHEMBL614590
 IC50 5.36 5.36 4400.0 1
WI-38
CHEMBL614391
 IC50 5.04 5.04 9200.0 1
Unchecked
CHEMBL612545
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1100.0 nM 5.96 Cytotoxicity against human A2780 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 3160.0 nM 5.5 Cytotoxicity against human SW480 cells incubated for 72 hrs by MTT assay 27336684
KB 3-1 IC50 = 4400.0 nM 5.36 Cytotoxicity against human KB-3-1 cells incubated for 72 hrs by MTT assay 27336684
SW480 IC50 = 4600.0 nM 5.34 Cytotoxicity against triapine-resistant human SW480 cells incubated for 72 hrs b... 27336684
WI-38 IC50 = 9200.0 nM 5.04 Cytotoxicity against human WI38 cells incubated for 72 hrs by MTT assay 27336684
Unchecked IC50 = 9500.0 nM 5.02 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

Data from ChEMBL 36 via Core Engine