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

CHEMBL4754688

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(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754688
Phase Preclinical
Structure Type MOL
InChI Key KGJQOJHIJPVGFM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.80
ALogP
7
HBA
2
HBD
99.9
PSA (Ų)
0.54
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 C23H19N5O2S
MW 429.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.65

Activity Summary

IC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.34 5.34 4590.0 1
A549
CHEMBL392
 IC50 5.16 5.16 6860.0 1
MCF7
CHEMBL387
 IC50 4.66 4.66 21730.0 1
HeLa
CHEMBL399
 IC50 4.46 4.46 34870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 4590.0 nM 5.34 Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8... 32912435
A549 IC50 = 6860.0 nM 5.16 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435
MCF7 IC50 = 21730.0 nM 4.66 Antiproliferation activity against human MCF7 cells assessed as reduction in cel... 32912435
HeLa IC50 = 34870.0 nM 4.46 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 Epidermal growth factor receptor 6
32912435 10.1016/j.bmc.2020.115669 Unchecked 2
32912435 10.1016/j.bmc.2020.115669 A549 1
32912435 10.1016/j.bmc.2020.115669 NCI-H1975 1
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

Data from ChEMBL 36 via Core Engine