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Compound Detail

CHEMBL4225687

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Cl.O=C1c2ccccc2CN1c1nc2ccc(C3=NCCN3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225687
Phase Preclinical
Structure Type MOL
InChI Key DQSUCSDIXQGCEO-UHFFFAOYSA-N
Parent Compound CHEMBL4302902
Active Moiety CHEMBL4302902
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.81
ALogP
5
HBA
1
HBD
57.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN4OS
MW 370.87
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.19

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
SW-620
CHEMBL612262
 IC50 6.13 6.13 740.0 1
HepG2
CHEMBL395
 IC50 6.11 6.11 780.0 1
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
CAKI-2
CHEMBL613852
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ IC50 = 200.0 nM 6.7 Antiproliferative activity against human BJ cells after 72 hrs by MTT assay 29519603
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29519603
SW-620 IC50 = 740.0 nM 6.13 Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay 29519603
HepG2 IC50 = 780.0 nM 6.11 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 29519603
HeLa IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29519603
CAKI-2 IC50 = 1500.0 nM 5.82 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 SW-620 8
29519603 10.1016/j.bmc.2018.02.045 HeLa 7
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 HepG2 1
29519603 10.1016/j.bmc.2018.02.045 BJ 1
29519603 10.1016/j.bmc.2018.02.045 DNA topoisomerase 2-alpha 1
29519603 10.1016/j.bmc.2018.02.045 CAKI-2 1

Data from ChEMBL 36 via Core Engine