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Compound Detail

CHEMBL1650637

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O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650637
Phase Preclinical
Structure Type MOL
InChI Key ZPLJVEYEKBDFPG-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.88
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.73
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 C15H11FN2O3S
MW 318.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.59

Activity Summary

IC50 9 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.44 5.44 3600.0 1
HL-60
CHEMBL383
 IC50 5.34 5.34 4600.0 1
KG-1
CHEMBL612264
 IC50 5.34 5.34 4600.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.14 5.1 7200.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.96 4.96 11000.0 1
PC-3
CHEMBL390
 IC50 4.75 4.75 18000.0 1
MCF7
CHEMBL387
 IC50 4.38 4.38 42000.0 1
A549
CHEMBL392
 IC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31415980
HL-60 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 31415980
KG-1 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human KG1 cells assessed as reduction in cell... 31415980
72 kDa type IV collagenase IC50 = 7200.0 nM 5.14 Inhibition of human recombinant MMP2 after 30 mins 21189019
72 kDa type IV collagenase IC50 = 8800.0 nM 5.06 Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated... 31415980
Matrix metalloproteinase-9 IC50 = 11000.0 nM 4.96 Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated... 31415980
PC-3 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31415980
MCF7 IC50 = 42000.0 nM 4.38 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31415980
A549 IC50 = 51000.0 nM 4.29 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31415980

Literature References

PubMed DOI Target Context # Activities
31415980 10.1016/j.ejmech.2019.111563 A549 14
21189019 10.1021/jm101266s 72 kDa type IV collagenase 2
31415980 10.1016/j.ejmech.2019.111563 HUVEC 2
31415980 10.1016/j.ejmech.2019.111563 72 kDa type IV collagenase 1
31415980 10.1016/j.ejmech.2019.111563 Matrix metalloproteinase-9 1
31415980 10.1016/j.ejmech.2019.111563 HL-60 1
31415980 10.1016/j.ejmech.2019.111563 K562 1
31415980 10.1016/j.ejmech.2019.111563 KG-1 1
31415980 10.1016/j.ejmech.2019.111563 PC-3 1
31415980 10.1016/j.ejmech.2019.111563 MCF7 1

Data from ChEMBL 36 via Core Engine