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Compound Detail

CHEMBL4782703

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CC(C)(C)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782703
Phase Preclinical
Structure Type MOL
InChI Key XOVDPDUYPPBDFK-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

381.3
MW (Da)
5.62
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18Cl2N2O3
MW 381.26
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

IC50 7 meas. best 6.33
EC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.33 6.33 470.0 1
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 EC50 6.26 6.26 550.0 1
A-375
CHEMBL613859
 IC50 6.05 6.05 900.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.96 5.96 1100.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1
MCF7
CHEMBL387
 IC50 5.72 5.72 1900.0 1
L02
CHEMBL4296457
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 470.0 nM 6.33 Antiproliferative activity against human PC3 cells assessed as growth inhibition... 33550182
HCT-116 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HCT-116 cells assessed as growth inhibi... 33550182
Unchecked EC50 = 550.0 nM 6.26 Inhibition of PDK (unknown origin) using RYHGHSMSDP as substrate after 30 mins b... 33550182
A-375 IC50 = 900.0 nM 6.05 Antiproliferative activity against human A375 cells assessed as growth inhibitio... 33550182
SH-SY5Y IC50 = 1100.0 nM 5.96 Antiproliferative activity against human SHSY-5Y cells assessed as growth inhibi... 33550182
A549 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 33550182
MCF7 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 33550182
L02 IC50 = 5900.0 nM 5.23 Cytotoxicity against human L02 cells assessed as reduction in cell viability aft... 33550182

Literature References

PubMed DOI Target Context # Activities
33550182 10.1016/j.ejmech.2021.113225 MCF7 3
33550182 10.1016/j.ejmech.2021.113225 A549 3
33550182 10.1016/j.ejmech.2021.113225 Unchecked 2
33550182 10.1016/j.ejmech.2021.113225 SH-SY5Y 1
33550182 10.1016/j.ejmech.2021.113225 HCT-116 1
33550182 10.1016/j.ejmech.2021.113225 A-375 1
33550182 10.1016/j.ejmech.2021.113225 PC-3 1
33550182 10.1016/j.ejmech.2021.113225 L02 1

Data from ChEMBL 36 via Core Engine