Compound Detail

CHEMBL5425525

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

[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)CN1CC(=C(F)F)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5425525
Phase	Preclinical
Structure Type	MOL
InChI Key	GDQMPUPFNCWFCX-XTSPVNCYSA-N
Parent Compound	CHEMBL5499643
Active Moiety	CHEMBL5499643

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.7

MW (Da)

5.68

ALogP

HBA

HBD

86.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AGS CHEMBL613860	IC50	9.22	9.22	0.6	1
ASPC1 CHEMBL612588	IC50	8.96	8.96	1.1	1
A549 CHEMBL392	IC50	6.02	6.02	960.0	1
NCI-H1299 CHEMBL612255	IC50	5.71	5.71	1930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AGS	IC50	=	0.6	nM	9.22	Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as...	37921024
ASPC1	IC50	=	1.1	nM	8.96	Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ...	37921024
A549	IC50	=	960.0	nM	6.02	Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a...	37921024
NCI-H1299	IC50	=	1930.0	nM	5.71	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