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Compound Detail

CHEMBL4224838

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CC(C)NC(=N)c1ccc2nc(N3Cc4ccccc4C3=O)sc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4224838
Phase Preclinical
Structure Type MOL
InChI Key NFKYTQXRJILJKS-UHFFFAOYSA-N
Parent Compound CHEMBL4301956
Active Moiety CHEMBL4301956
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.78
ALogP
4
HBA
2
HBD
69.1
PSA (Ų)
0.56
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 C19H19ClN4OS
MW 386.91
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 IC50 7.3 7.3 50.0 1
SW-620
CHEMBL612262
 IC50 6.82 6.82 150.0 1
HeLa
CHEMBL399
 IC50 6.5 6.5 320.0 1
HepG2
CHEMBL395
 IC50 6.47 6.47 340.0 1
MCF7
CHEMBL387
 IC50 6.44 6.44 360.0 1
CAKI-2
CHEMBL613852
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ IC50 = 50.0 nM 7.3 Antiproliferative activity against human BJ cells after 72 hrs by MTT assay 29519603
SW-620 IC50 = 150.0 nM 6.82 Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay 29519603
HeLa IC50 = 320.0 nM 6.5 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29519603
HepG2 IC50 = 340.0 nM 6.47 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 29519603
MCF7 IC50 = 360.0 nM 6.44 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29519603
CAKI-2 IC50 = 750.0 nM 6.12 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 6
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