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Compound Detail

CHEMBL4787616

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C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3ccsc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787616
Phase Preclinical
Structure Type MOL
InChI Key FRRYSADCCQUBKJ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
5.36
ALogP
7
HBA
2
HBD
85.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O3S
MW 418.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.82 7.47 15.3 2
NCI-H1975
CHEMBL614348
 IC50 6.38 6.38 418.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4340.0 1
A-431
CHEMBL614069
 IC50 5.32 5.32 4790.0 1
HeLa
CHEMBL399
 IC50 4.79 4.79 16390.0 1
MCF7
CHEMBL387
 IC50 4.72 4.72 18990.0 1
L02
CHEMBL4296457
 IC50 4.52 4.52 30280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.3 nM 7.82 Inhibition of EGFR T790M/L858R double mutant (unknown origin) using FAM-labelled... 32679450
Unchecked IC50 = 76.6 nM 7.12 Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as s... 32679450
NCI-H1975 IC50 = 418.0 nM 6.38 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 32679450
A549 IC50 = 4340.0 nM 5.36 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450
A-431 IC50 = 4790.0 nM 5.32 Antiproliferative activity against human A-431 cells assessed as inhibition of c... 32679450
HeLa IC50 = 16390.0 nM 4.79 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32679450
MCF7 IC50 = 18990.0 nM 4.72 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 32679450
L02 IC50 = 30280.0 nM 4.52 Cytotoxicity against human L02 cells assessed as inhibition of cell proliferatio... 32679450

Literature References

PubMed DOI Target Context # Activities
32679450 10.1016/j.ejmech.2020.112511 Unchecked 7
32679450 10.1016/j.ejmech.2020.112511 NCI-H1975 3
32679450 10.1016/j.ejmech.2020.112511 Epidermal growth factor receptor 2
32679450 10.1016/j.ejmech.2020.112511 Vascular endothelial growth factor receptor 2 1
32679450 10.1016/j.ejmech.2020.112511 Hepatocyte growth factor receptor 1
32679450 10.1016/j.ejmech.2020.112511 MCF7 1
32679450 10.1016/j.ejmech.2020.112511 HeLa 1
32679450 10.1016/j.ejmech.2020.112511 A-431 1
32679450 10.1016/j.ejmech.2020.112511 A549 1
32679450 10.1016/j.ejmech.2020.112511 Serine/threonine-protein kinase mTOR 1
32679450 10.1016/j.ejmech.2020.112511 L02 1

Data from ChEMBL 36 via Core Engine