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Compound Detail

CHEMBL5419960

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O=C(/C=C/c1ccc2ncccc2c1)N1CCC=C(Cl)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5419960
Phase Preclinical
Structure Type MOL
InChI Key OJYHMOVKKYWKJP-SOFGYWHQSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

312.8
MW (Da)
3.13
ALogP
3
HBA
0
HBD
50.3
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 C17H13ClN2O2
MW 312.76
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.36

Activity Summary

IC50 11 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 7.85 7.85 14.0 1
Unchecked
CHEMBL612545
 IC50 6.48 6.48 332.0 1
MGC-803
CHEMBL3706566
 IC50 6.34 6.34 458.0 1
HeLa
CHEMBL399
 IC50 6.04 6.04 921.0 1
MCF7
CHEMBL387
 IC50 5.95 5.95 1127.0 1
HepG2
CHEMBL395
 IC50 5.86 5.86 1389.0 1
A549
CHEMBL392
 IC50 5.85 5.85 1403.0 1
GES1
CHEMBL4296415
 IC50 5.33 5.33 4732.0 1
Tubulin
CHEMBL2111354
 IC50 5.24 5.24 5800.0 1
HEK-293T
CHEMBL3706568
 IC50 5.11 5.11 7856.0 1
L02
CHEMBL4296457
 IC50 4.64 4.64 22740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 14.0 nM 7.85 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
Unchecked IC50 = 332.0 nM 6.48 Antiproliferative activity against human MCF-7/Taxol cells assessed as inhibitio... 36162214
MGC-803 IC50 = 458.0 nM 6.34 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
HeLa IC50 = 921.0 nM 6.04 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
MCF7 IC50 = 1127.0 nM 5.95 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
HepG2 IC50 = 1389.0 nM 5.86 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
A549 IC50 = 1403.0 nM 5.85 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
GES1 IC50 = 4732.0 nM 5.33 Cytotoxicity against human GES1 cells assessed as inhibition of cell growth incu... 36162214
Tubulin IC50 = 5800.0 nM 5.24 Inhibition of pig brain tubulin polymerization in presence of GTP measured for 3... 36162214
HEK-293T IC50 = 7856.0 nM 5.11 Cytotoxicity against HEK293T cells assessed as inhibition of cell growth incubat... 36162214
L02 IC50 = 22740.0 nM 4.64 Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub... 36162214

Literature References

PubMed DOI Target Context # Activities
36162214 10.1016/j.ejmech.2022.114738 MGC-803 48
36162214 10.1016/j.ejmech.2022.114738 HUVEC 14
36162214 10.1016/j.ejmech.2022.114738 Unchecked 8
36162214 10.1016/j.ejmech.2022.114738 Danio rerio 3
36162214 10.1016/j.ejmech.2022.114738 Tubulin 2
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 U-937 1
36162214 10.1016/j.ejmech.2022.114738 HEK-293T 1
36162214 10.1016/j.ejmech.2022.114738 GES1 1
36162214 10.1016/j.ejmech.2022.114738 L02 1

Data from ChEMBL 36 via Core Engine