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Compound Detail

CHEMBL4645895

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N=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645895
Phase Preclinical
Structure Type MOL
InChI Key ZIQJNOMOSSMTAY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

653.6
MW (Da)
4.16
ALogP
7
HBA
3
HBD
135.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H21F6N5O5S
MW 653.56
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.0 8.0 10.0 1
HL-60
CHEMBL383
 IC50 7.75 7.75 18.0 1
A549
CHEMBL392
 IC50 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 10.0 nM 8.0 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30660827
HL-60 IC50 = 18.0 nM 7.75 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 30660827
A549 IC50 = 28.0 nM 7.55 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30660827

Literature References

PubMed DOI Target Context # Activities
30660827 10.1016/j.ejmech.2019.01.017 A549 1
30660827 10.1016/j.ejmech.2019.01.017 HL-60 1
30660827 10.1016/j.ejmech.2019.01.017 HeLa 1

Data from ChEMBL 36 via Core Engine