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Compound Detail

CHEMBL4741315

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

Basic Information

ChEMBL ID CHEMBL4741315
Phase Preclinical
Structure Type MOL
InChI Key XRTBAYALUZUBOP-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

383.2
MW (Da)
4.55
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16Cl2N2O4
MW 383.23
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 7 meas. best 5.82
EC50 1 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.83 5.83 1490.0 1
HCT-116
CHEMBL394
 IC50 5.82 5.82 1500.0 1
A-375
CHEMBL613859
 IC50 5.75 5.75 1800.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.64 5.64 2300.0 1
PC-3
CHEMBL390
 IC50 5.63 5.63 2340.0 1
MCF7
CHEMBL387
 IC50 5.53 5.53 2980.0 1
A549
CHEMBL392
 IC50 5.51 5.51 3100.0 1
L02
CHEMBL4296457
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1490.0 nM 5.83 Inhibition of PDK (unknown origin) using RYHGHSMSDP as substrate after 30 mins b... 33550182
HCT-116 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human HCT-116 cells assessed as growth inhibi... 33550182
A-375 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human A375 cells assessed as growth inhibitio... 33550182
SH-SY5Y IC50 = 2300.0 nM 5.64 Antiproliferative activity against human SHSY-5Y cells assessed as growth inhibi... 33550182
PC-3 IC50 = 2340.0 nM 5.63 Antiproliferative activity against human PC3 cells assessed as growth inhibition... 33550182
MCF7 IC50 = 2980.0 nM 5.53 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 33550182
A549 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 33550182
L02 IC50 = 7800.0 nM 5.11 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