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Compound Detail

CHEMBL5438500

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O=C(/C=C/c1cnc2ccccc2n1)N1CCC=C(Cl)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438500
Phase Preclinical
Structure Type MOL
InChI Key ZTOYKSSLXGJIGO-BQYQJAHWSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

313.7
MW (Da)
2.52
ALogP
4
HBA
0
HBD
63.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClN3O2
MW 313.74
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.98 6.98 105.0 1
MGC-803
CHEMBL3706566
 IC50 6.42 6.42 382.0 1
HeLa
CHEMBL399
 IC50 6.02 6.02 948.0 1
MCF7
CHEMBL387
 IC50 5.75 5.75 1759.0 1
HepG2
CHEMBL395
 IC50 5.55 5.55 2843.0 1
A549
CHEMBL392
 IC50 5.4 5.4 3987.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 105.0 nM 6.98 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
MGC-803 IC50 = 382.0 nM 6.42 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
HeLa IC50 = 948.0 nM 6.02 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
MCF7 IC50 = 1759.0 nM 5.75 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
HepG2 IC50 = 2843.0 nM 5.55 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
A549 IC50 = 3987.0 nM 5.4 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214

Literature References

PubMed DOI Target Context # Activities
36162214 10.1016/j.ejmech.2022.114738 A549 1
36162214 10.1016/j.ejmech.2022.114738 HepG2 1
36162214 10.1016/j.ejmech.2022.114738 HeLa 1
36162214 10.1016/j.ejmech.2022.114738 MCF7 1
36162214 10.1016/j.ejmech.2022.114738 MGC-803 1
36162214 10.1016/j.ejmech.2022.114738 U-937 1

Data from ChEMBL 36 via Core Engine