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Compound Detail

CHEMBL5407153

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[2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(N)cc4cccc(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5407153
Phase Preclinical
Structure Type MOL
InChI Key CVIXOGQPIQMULD-XPRRLMQZSA-N
Parent Compound CHEMBL5499132
Active Moiety CHEMBL5499132
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

611.7
MW (Da)
5.26
ALogP
8
HBA
2
HBD
92.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32F3N7O
MW 613.68
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.40

Activity Summary

IC50 4 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AGS
CHEMBL613860
 IC50 8.92 8.92 1.2 1
ASPC1
CHEMBL612588
 IC50 8.7 8.7 2.0 1
A549
CHEMBL392
 IC50 5.66 5.66 2184.0 1
NCI-H1299
CHEMBL612255
 IC50 5.6 5.6 2501.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AGS IC50 = 1.2 nM 8.92 Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... 37921024
ASPC1 IC50 = 2.0 nM 8.7 Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... 37921024
A549 IC50 = 2184.0 nM 5.66 Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a... 37921024
NCI-H1299 IC50 = 2501.0 nM 5.6 Antiproliferative activity against human NCI-H1299 cells harboring KRAS wild typ... 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