Compound Detail

CHEMBL5406625

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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)CN1CC1(CC1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5406625
Phase	Preclinical
Structure Type	MOL
InChI Key	QWKJUMDJJFYROB-PAAPJPKHSA-N
Parent Compound	CHEMBL5499352
Active Moiety	CHEMBL5499352

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

620.7

MW (Da)

5.31

ALogP

HBA

HBD

86.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AGS CHEMBL613860	IC50	8.96	8.96	1.1	1
ASPC1 CHEMBL612588	IC50	8.41	8.41	3.9	1
A549 CHEMBL392	IC50	6.03	6.03	944.0	1
NCI-H1299 CHEMBL612255	IC50	5.52	5.52	3016.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AGS	IC50	=	1.1	nM	8.96	Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as...	37921024
ASPC1	IC50	=	3.9	nM	8.41	Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ...	37921024
A549	IC50	=	944.0	nM	6.03	Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a...	37921024
NCI-H1299	IC50	=	3016.0	nM	5.52	Antiproliferative activity against human NCI-H1299 cells harboring KRAS wild typ...	37921024

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