Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4780534

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3c2CSCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780534
Phase Preclinical
Structure Type MOL
InChI Key MXQIWUCOUMEFAW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
4.93
ALogP
7
HBA
2
HBD
85.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O3S
MW 434.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.55 6.9 28.0 3
MCF7
CHEMBL387
 IC50 6.18 5.555 660.0 2
NCI-H1975
CHEMBL614348
 IC50 5.66 5.66 2190.0 1
A549
CHEMBL392
 IC50 5.38 5.38 4220.0 1
HeLa
CHEMBL399
 IC50 4.68 4.68 20910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 28.0 nM 7.55 Inhibition of recombinant EGFR (unknown origin) using TMB as substrate incubated... 33992931
Epidermal growth factor receptor IC50 = 132.1 nM 6.88 Inhibition of EGFR T790M/L858R mutant (unknown origin) using FAM-labelled peptid... 32912435
Epidermal growth factor receptor IC50 = 541.7 nM 6.27 Inhibition of EGFR T790M mutant (unknown origin) using FAM-labelled peptide as s... 32912435
MCF7 IC50 = 660.0 nM 6.18 Anticancer activity against human MCF7 cells incubated for 48 hrs by MTT assay 33992931
NCI-H1975 IC50 = 2190.0 nM 5.66 Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8... 32912435
A549 IC50 = 4220.0 nM 5.38 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435
MCF7 IC50 = 11690.0 nM 4.93 Antiproliferation activity against human MCF7 cells assessed as reduction in cel... 32912435
HeLa IC50 = 20910.0 nM 4.68 Antiproliferation activity against human HeLa cells assessed as reduction in cel... 32912435

Literature References

PubMed DOI Target Context # Activities
32912435 10.1016/j.bmc.2020.115669 NCI-H1975 17
32912435 10.1016/j.bmc.2020.115669 A549 11
32912435 10.1016/j.bmc.2020.115669 Epidermal growth factor receptor 6
33992931 10.1016/j.ejmech.2021.113523 MCF7 3
32912435 10.1016/j.bmc.2020.115669 Unchecked 2
32912435 10.1016/j.bmc.2020.115669 HeLa 1
32912435 10.1016/j.bmc.2020.115669 MCF7 1
32912435 10.1016/j.bmc.2020.115669 L02 1
32912435 10.1016/j.bmc.2020.115669 Serine/threonine-protein kinase mTOR 1
32912435 10.1016/j.bmc.2020.115669 Hepatocyte growth factor receptor 1
32912435 10.1016/j.bmc.2020.115669 Vascular endothelial growth factor receptor 2 1
33992931 10.1016/j.ejmech.2021.113523 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine