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Compound Detail

CHEMBL516047

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CSc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516047
Phase Preclinical
Structure Type MOL
InChI Key DUEOFWOYVUMCKC-UHFFFAOYSA-N
12
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
4.43
ALogP
4
HBA
0
HBD
29.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3S
MW 295.41
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.47

Activity Summary

IC50 11 meas. best 9.32
EC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.32 9.32 0.5 1
HeLa
CHEMBL399
 IC50 8.96 8.925 1.1 2
MDA-MB-435
CHEMBL614697
 IC50 8.92 8.92 1.2 1
SK-OV-3
CHEMBL614925
 IC50 8.8 8.74 1.6 2
Unchecked
CHEMBL612545
 EC50 8.7 8.7 2.0 1
A-431
CHEMBL614069
 IC50 8.54 8.54 2.9 1
HCT-116
CHEMBL394
 EC50 8.52 8.52 3.0 1
SNU-398
CHEMBL614454
 EC50 8.52 8.52 3.0 1
T47D
CHEMBL614361
 EC50 8.4 8.4 4.0 1
U-251
CHEMBL615022
 IC50 8.31 8.31 4.9 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.06 8.06 8.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.83 7.83 14.7 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.63 6.63 231.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.48 nM 9.32 Inhibition of bovine brain tubulin assembly preincubated for 15 mins followed by... 33647840
HeLa IC50 = 1.1 nM 8.96 Cytotoxicity against human HeLa cells over expressing WT-beta3 assessed as reduc... 33647840
MDA-MB-435 IC50 = 1.2 nM 8.92 Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ... 33647840
HeLa IC50 = 1.3 nM 8.89 Cytotoxicity against human HeLa cells assessed as reduction in cell viability by... 33647840
SK-OV-3 IC50 = 1.6 nM 8.8 Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability... 33647840
Unchecked EC50 = 2.0 nM 8.7 Induction of microtubule depolymerization in rat A10 cells incubated for over ni... 33647840
SK-OV-3 IC50 = 2.1 nM 8.68 Cytotoxicity against human SK-OV-3 cells over expressing MDR1-6/6 assessed as re... 33647840
A-431 IC50 = 2.9 nM 8.54 Cytotoxicity against human A-431 cells assessed as reduction in cell viability b... 33647840
HCT-116 EC50 = 3.0 nM 8.52 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653
SNU-398 EC50 = 3.0 nM 8.52 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
T47D EC50 = 4.0 nM 8.4 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
U-251 IC50 = 4.9 nM 8.31 Cytotoxicity against human U-251 cells assessed as reduction in cell viability b... 33647840
Epidermal growth factor receptor IC50 = 8.7 nM 8.06 Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF ... 33647840
Vascular endothelial growth factor receptor 2 IC50 = 14.7 nM 7.83 Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VE... 33647840
Platelet-derived growth factor receptor beta IC50 = 231.5 nM 6.63 Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed... 33647840

Literature References

PubMed DOI Target Context # Activities
33647840 10.1016/j.bmc.2021.116061 Unchecked 7
33647840 10.1016/j.bmc.2021.116061 Chorioallantoic membrane 2
33647840 10.1016/j.bmc.2021.116061 HeLa 2
33647840 10.1016/j.bmc.2021.116061 SK-OV-3 2
19296653 10.1021/jm801315b T47D 1
19296653 10.1021/jm801315b HCT-116 1
19296653 10.1021/jm801315b SNU-398 1
33647840 10.1016/j.bmc.2021.116061 Epidermal growth factor receptor 1
33647840 10.1016/j.bmc.2021.116061 Vascular endothelial growth factor receptor 2 1
33647840 10.1016/j.bmc.2021.116061 Platelet-derived growth factor receptor beta 1
33647840 10.1016/j.bmc.2021.116061 MDA-MB-435 1
33647840 10.1016/j.bmc.2021.116061 A-431 1
33647840 10.1016/j.bmc.2021.116061 U-251 1

Data from ChEMBL 36 via Core Engine