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Compound Detail

CHEMBL4226651

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Cl.Cl.c1ccc2c(c1)CN(c1nc3ccc(C4=NCCN4)cc3s1)/C2=N/c1nc2ccc(C3=NCCN3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226651
Phase Preclinical
Structure Type MOL
InChI Key GWRNHBVTTMGQEJ-FGNKANOHSA-N
Parent Compound CHEMBL4300514
Active Moiety CHEMBL4300514
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
4.70
ALogP
9
HBA
2
HBD
90.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24Cl2N8S2
MW 607.60
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.94

Activity Summary

IC50 5 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.83 5.83 1480.0 1
CAKI-2
CHEMBL613852
 IC50 4.9 4.9 12600.0 1
BJ
CHEMBL614358
 IC50 4.5 4.5 31820.0 1
HepG2
CHEMBL395
 IC50 4.46 4.46 35020.0 1
HeLa
CHEMBL399
 IC50 4.13 4.13 74530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1480.0 nM 5.83 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29519603
CAKI-2 IC50 = 12600.0 nM 4.9 Cytotoxicity against human Caki2 cells after 72 hrs by MTT assay 29519603
BJ IC50 = 31820.0 nM 4.5 Antiproliferative activity against human BJ cells after 72 hrs by MTT assay 29519603
HepG2 IC50 = 35020.0 nM 4.46 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 29519603
HeLa IC50 = 74530.0 nM 4.13 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29519603

Literature References

PubMed DOI Target Context # Activities
29519603 10.1016/j.bmc.2018.02.045 DNA topoisomerase 1 5
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