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

CHEMBL5173237

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(-n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173237
Phase Preclinical
Structure Type MOL
InChI Key KIDZQDWIHYZRCF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
5.18
ALogP
9
HBA
3
HBD
103.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31N9O
MW 545.65
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 9.42 9.42 0.4 1
NCI-H1975
CHEMBL614348
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 0.38 nM 9.42 Antiproliferative activity against human HCC827 cells expressing EGFR deletion19... 35254067
NCI-H1975 IC50 = 41.0 nM 7.39 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 35254067

Literature References

PubMed DOI Target Context # Activities
35254067 10.1021/acs.jmedchem.1c01827 NCI-H1975 1
35254067 10.1021/acs.jmedchem.1c01827 HCC827 1
35254067 10.1021/acs.jmedchem.1c01827 A-431 1

Data from ChEMBL 36 via Core Engine