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Compound Detail

CHEMBL4214461

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COc1ncc(-c2ccc3ncn(CCCn4cccn4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214461
Phase Preclinical
Structure Type MOL
InChI Key QMHLNWNPSPSVIJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

552.6
MW (Da)
3.83
ALogP
9
HBA
1
HBD
121.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22F2N6O4S
MW 552.56
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -2.26

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1
SNU-638
CHEMBL614935
 IC50 6.44 6.44 360.0 1
HCT-116
CHEMBL394
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 200.0 nM 6.7 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 28800461
SNU-638 IC50 = 360.0 nM 6.44 Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay 28800461
HCT-116 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 28800461

Literature References

PubMed DOI Target Context # Activities
28800461 10.1016/j.ejmech.2017.07.074 HCT-116 1
28800461 10.1016/j.ejmech.2017.07.074 SK-HEP1 1
28800461 10.1016/j.ejmech.2017.07.074 MDA-MB-231 1
28800461 10.1016/j.ejmech.2017.07.074 SNU-638 1
28800461 10.1016/j.ejmech.2017.07.074 A549 1

Data from ChEMBL 36 via Core Engine