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Compound Detail

CHEMBL5429942

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[2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CC(=C)CN1C[C@H](F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429942
Phase Preclinical
Structure Type MOL
InChI Key GAVSPDBWSIDGDS-XXZWSEJPSA-N
Parent Compound CHEMBL5499739
Active Moiety CHEMBL5499739
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

612.7
MW (Da)
4.87
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31F3N6O2
MW 614.67
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AGS
CHEMBL613860
 IC50 9.1 9.1 0.8 1
ASPC1
CHEMBL612588
 IC50 8.8 8.8 1.6 1
A549
CHEMBL392
 IC50 5.67 5.67 2165.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AGS IC50 = 0.8 nM 9.1 Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... 37921024
ASPC1 IC50 = 1.6 nM 8.8 Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... 37921024
A549 IC50 = 2165.0 nM 5.67 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