Compound Detail

CHEMBL4745039

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COCCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OCCO)cc3oc2=O)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4745039
Phase	Preclinical
Structure Type	MOL
InChI Key	GSRZBXZWIKWTCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.5

MW (Da)

2.10

ALogP

HBA

HBD

127.1

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.6	6.6	250.0	1
Unchecked CHEMBL612545	IC50	6.44	6.44	360.0	1
MDA-MB-231 CHEMBL400	IC50	5.52	5.52	2990.0	1
HCT-116 CHEMBL394	IC50	5.19	5.19	6500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	250.0	nM	6.6	Antiproliferative activity against human HL60 cells harboring NRAS K61L mutant a...	32305784
Unchecked	IC50	=	360.0	nM	6.44	Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ...	32305784
MDA-MB-231	IC50	=	2990.0	nM	5.52	Antiproliferative activity against human MDA-MB-231 cells harboring KRAS G13D/BR...	32305784
HCT-116	IC50	=	6500.0	nM	5.19	Antiproliferative activity against human HCT116 cells harboring KRAS G13D mutant...	32305784

PubMed	DOI	Target Context	# Activities
32305784	10.1016/j.ejmech.2020.112271	Unchecked	1
32305784	10.1016/j.ejmech.2020.112271	MDA-MB-231	1
32305784	10.1016/j.ejmech.2020.112271	HCT-116	1
32305784	10.1016/j.ejmech.2020.112271	A549	1
32305784	10.1016/j.ejmech.2020.112271	HL-60	1
32305784	10.1016/j.ejmech.2020.112271	ADMET	1

Data from ChEMBL 36 via Core Engine