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

CHEMBL5429727

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#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CC(=C)C6)nc4c3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429727
Phase Preclinical
Structure Type MOL
InChI Key REDSBIDCOJPLJV-ZEAUFWJJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

594.7
MW (Da)
4.92
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32F2N6O2
MW 594.67
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.09

Activity Summary

IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AGS
CHEMBL613860
 IC50 8.85 8.85 1.4 1
ASPC1
CHEMBL612588
 IC50 8.34 8.34 4.6 1
A549
CHEMBL392
 IC50 5.65 5.65 2217.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AGS IC50 = 1.4 nM 8.85 Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... 37921024
ASPC1 IC50 = 4.6 nM 8.34 Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... 37921024
A549 IC50 = 2217.0 nM 5.65 Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a... 37921024

Literature References

PubMed DOI Target Context # Activities
37921024 10.1021/acs.jmedchem.3c01724 ASPC1 1
37921024 10.1021/acs.jmedchem.3c01724 AGS 1
37921024 10.1021/acs.jmedchem.3c01724 A549 1
37921024 10.1021/acs.jmedchem.3c01724 NCI-H1299 1

Data from ChEMBL 36 via Core Engine