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Compound Detail

CHEMBL5428596

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C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]56CCCN5[C@@H](COC(=O)NCC57C[C@H]8C[C@@H](C5)C[C@@H](C7)C8)CC6)nc4c3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428596
Phase Preclinical
Structure Type MOL
InChI Key LBXZNZZDFDYASQ-UTWUHDTLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

804.0
MW (Da)
7.07
ALogP
10
HBA
3
HBD
125.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H51F2N7O4
MW 803.96
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AGS
CHEMBL613860
 IC50 7.9 7.9 12.6 1
ASPC1
CHEMBL612588
 IC50 7.38 7.38 42.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AGS IC50 = 12.6 nM 7.9 Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... 37921024
ASPC1 IC50 = 42.2 nM 7.38 Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... 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