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Compound Detail

CHEMBL4228933

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c1ccc2c(c1)CN(c1nc3ccccc3s1)/C2=N/c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228933
Phase Preclinical
Structure Type MOL
InChI Key XLNYLTXSTOQAMD-LKUDQCMESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
6.00
ALogP
5
HBA
0
HBD
41.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14N4S2
MW 398.52
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.21

Activity Summary

IC50 6 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.1 7.1 80.0 1
HepG2
CHEMBL395
 IC50 6.09 6.09 820.0 1
HeLa
CHEMBL399
 IC50 5.33 5.33 4680.0 1
BJ
CHEMBL614358
 IC50 5.31 5.31 4870.0 1
SW-620
CHEMBL612262
 IC50 5.16 5.16 6980.0 1
CAKI-2
CHEMBL613852
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 80.0 nM 7.1 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29519603
HepG2 IC50 = 820.0 nM 6.09 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 29519603
HeLa IC50 = 4680.0 nM 5.33 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29519603
BJ IC50 = 4870.0 nM 5.31 Antiproliferative activity against human BJ cells after 72 hrs by MTT assay 29519603
SW-620 IC50 = 6980.0 nM 5.16 Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay 29519603
CAKI-2 IC50 = 11100.0 nM 4.96 Cytotoxicity against human Caki2 cells after 72 hrs by MTT assay 29519603

Literature References

PubMed DOI Target Context # Activities
29519603 10.1016/j.bmc.2018.02.045 Calf thymus DNA 4
29519603 10.1016/j.bmc.2018.02.045 ADMET 3
29519603 10.1016/j.bmc.2018.02.045 MCF7 1
29519603 10.1016/j.bmc.2018.02.045 SW-620 1
29519603 10.1016/j.bmc.2018.02.045 HepG2 1
29519603 10.1016/j.bmc.2018.02.045 HeLa 1
29519603 10.1016/j.bmc.2018.02.045 BJ 1
29519603 10.1016/j.bmc.2018.02.045 CAKI-2 1

Data from ChEMBL 36 via Core Engine