Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3330506

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1c(Nc2ccc(Cl)cc2)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330506
Phase Preclinical
Structure Type MOL
InChI Key LWBPUMCAHIXUIJ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

544.5
MW (Da)
7.00
ALogP
8
HBA
1
HBD
92.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H19Cl2N7S
MW 544.47
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -2.22

Activity Summary

IC50 7 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.85 5.825 1420.0 2
MGC-803
CHEMBL3706566
 IC50 5.23 5.23 5850.0 1
MCF7
CHEMBL387
 IC50 5.19 5.19 6520.0 1
ADMET
CHEMBL612558
 IC50 4.78 4.59 16520.0 2
SW-620
CHEMBL612262
 IC50 4.72 4.72 18950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1420.0 nM 5.85 Cytotoxicity against human EC109 cells assessed as inhibition of proliferation a... 25180925
NON-PROTEIN TARGET IC50 = 1590.0 nM 5.8 Cytotoxicity against mouse B16F10 cells assessed as inhibition of proliferation ... 25180925
MGC-803 IC50 = 5850.0 nM 5.23 Cytotoxicity against human MGC803 cells assessed as inhibition of proliferation ... 25180925
MCF7 IC50 = 6520.0 nM 5.19 Cytotoxicity against human MCF7 cells assessed as inhibition of proliferation af... 25180925
ADMET IC50 = 16520.0 nM 4.78 Cytotoxicity against human HET-1A cells assessed as inhibition of proliferation ... 25180925
SW-620 IC50 = 18950.0 nM 4.72 Cytotoxicity against human SW620 cells by MTT assay 29126726
ADMET IC50 = 39880.0 nM 4.4 Cytotoxicity against human GES-1 cells assessed as inhibition of proliferation a... 25180925

Literature References

PubMed DOI Target Context # Activities
25180925 10.1016/j.ejmech.2014.08.010 Molecular identity unknown 18
25180925 10.1016/j.ejmech.2014.08.010 ECa-109 cell line 12
25180925 10.1016/j.ejmech.2014.08.010 NON-PROTEIN TARGET 2
25180925 10.1016/j.ejmech.2014.08.010 ADMET 2
29126726 10.1016/j.ejmech.2017.10.041 SW-620 2
29126726 10.1016/j.ejmech.2017.10.041 SW620/AD300 2
25180925 10.1016/j.ejmech.2014.08.010 MCF7 1
25180925 10.1016/j.ejmech.2014.08.010 MGC-803 1
29126726 10.1016/j.ejmech.2017.10.041 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine