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Compound Detail

CHEMBL5394658

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

Basic Information

ChEMBL ID CHEMBL5394658
Phase Preclinical
Structure Type MOL
InChI Key RUNKRVUNAQRXKC-ZRDIBKRKSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.52
ALogP
3
HBA
0
HBD
50.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN2O2
MW 326.78
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

IC50 6 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.31 6.31 492.0 1
MGC-803
CHEMBL3706566
 IC50 6.29 6.29 514.0 1
A549
CHEMBL392
 IC50 6.28 6.28 520.0 1
HepG2
CHEMBL395
 IC50 6.13 6.13 747.0 1
U-937
CHEMBL612794
 IC50 5.91 5.91 1228.0 1
MCF7
CHEMBL387
 IC50 5.84 5.84 1437.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 492.0 nM 6.31 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
MGC-803 IC50 = 514.0 nM 6.29 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
A549 IC50 = 520.0 nM 6.28 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
HepG2 IC50 = 747.0 nM 6.13 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
U-937 IC50 = 1228.0 nM 5.91 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
MCF7 IC50 = 1437.0 nM 5.84 Antiproliferative activity against human MCF7 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