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Compound Detail

CHEMBL4471187

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O=C(CCCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471187
Phase Preclinical
Structure Type MOL
InChI Key JFBFIAKBXZTFMF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
4.49
ALogP
4
HBA
3
HBD
74.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O2
MW 383.88
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 8 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 5.8 5.8 1600.0 1
HL-60
CHEMBL383
 IC50 5.72 5.72 1900.0 1
K562
CHEMBL385
 IC50 5.54 5.54 2900.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.52 5.52 3000.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.44 5.44 3600.0 1
MCF7
CHEMBL387
 IC50 5.13 5.13 7400.0 1
PC-3
CHEMBL390
 IC50 5.08 5.08 8400.0 1
A549
CHEMBL392
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human KG1 cells assessed as reduction in cell... 31415980
HL-60 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 31415980
K562 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31415980
72 kDa type IV collagenase IC50 = 3000.0 nM 5.52 Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated... 31415980
Matrix metalloproteinase-9 IC50 = 3600.0 nM 5.44 Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated... 31415980
MCF7 IC50 = 7400.0 nM 5.13 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31415980
PC-3 IC50 = 8400.0 nM 5.08 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31415980
A549 IC50 = 13000.0 nM 4.89 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 72 kDa type IV collagenase 2
31415980 10.1016/j.ejmech.2019.111563 Matrix metalloproteinase-9 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 A549 1
31415980 10.1016/j.ejmech.2019.111563 PC-3 1
31415980 10.1016/j.ejmech.2019.111563 MCF7 1
31415980 10.1016/j.ejmech.2019.111563 HUVEC 1

Data from ChEMBL 36 via Core Engine