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Compound Detail

CHEMBL4580198

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O=C(CCCCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580198
Phase Preclinical
Structure Type MOL
InChI Key ZBSNKMXWTMTTIP-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
4.88
ALogP
4
HBA
3
HBD
74.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O2
MW 397.91
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.95

Activity Summary

IC50 8 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.18 6.18 660.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 6.16 6.16 700.0 1
HL-60
CHEMBL383
 IC50 5.75 5.75 1800.0 1
K562
CHEMBL385
 IC50 5.64 5.64 2300.0 1
KG-1
CHEMBL612264
 IC50 5.64 5.64 2300.0 1
MCF7
CHEMBL387
 IC50 5.34 5.34 4600.0 1
PC-3
CHEMBL390
 IC50 5.08 5.08 8300.0 1
A549
CHEMBL392
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 660.0 nM 6.18 Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated... 31415980
72 kDa type IV collagenase IC50 = 700.0 nM 6.16 Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated... 31415980
HL-60 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 31415980
K562 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31415980
KG-1 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human KG1 cells assessed as reduction in cell... 31415980
MCF7 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31415980
PC-3 IC50 = 8300.0 nM 5.08 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31415980
A549 IC50 = 11000.0 nM 4.96 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 17
31415980 10.1016/j.ejmech.2019.111563 72 kDa type IV collagenase 3
31415980 10.1016/j.ejmech.2019.111563 Matrix metalloproteinase-9 3
31415980 10.1016/j.ejmech.2019.111563 HUVEC 2
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