Compound Detail

CHEMBL5171386

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CCCCc1ccc2nc(NC(=O)OCCC)[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5171386
Phase	Preclinical
Structure Type	MOL
InChI Key	ULJOFDTVHJBDHJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.4

MW (Da)

3.86

ALogP

HBA

HBD

67.0

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-27 CHEMBL1075408	IC50	6.6	6.6	252.0	1
Unchecked CHEMBL612545	IC50	6.59	6.59	254.0	1
FaDu CHEMBL612250	IC50	6.55	6.55	284.0	1
Tubulin CHEMBL2095182	IC50	5.27	5.27	5340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-27	IC50	=	252.0	nM	6.6	Antiproliferative activity against human CAL-27 cells assessed as cell growth in...	35576703
Unchecked	IC50	=	254.0	nM	6.59	Antiproliferative activity against human HN-6 cells assessed as cell growth inhi...	35576703
FaDu	IC50	=	284.0	nM	6.55	Antiproliferative activity against human FaDu cells assessed as cell growth inhi...	35576703
Tubulin	IC50	=	5340.0	nM	5.27	Inhibition of tubulin polymerization (unknown origin) by fluorescence based anal...	35576703

PubMed	DOI	Target Context	# Activities
35576703	10.1016/j.ejmech.2022.114450	Tubulin	2
35576703	10.1016/j.ejmech.2022.114450	Unchecked	1
35576703	10.1016/j.ejmech.2022.114450	CAL-27	1
35576703	10.1016/j.ejmech.2022.114450	FaDu	1

Data from ChEMBL 36 via Core Engine