Compound Detail

CHEMBL5189736

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CCCCc1ccc2nc(NC(=O)OC(C)C)[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5189736
Phase	Preclinical
Structure Type	MOL
InChI Key	TXUNNYAAJSYYGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.4

MW (Da)

3.86

ALogP

HBA

HBD

67.0

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.46	7.46	34.9	1
CAL-27 CHEMBL1075408	IC50	7.03	7.03	93.1	1
FaDu CHEMBL612250	IC50	6.9	6.9	126.0	1
Tubulin CHEMBL2095182	IC50	5.39	5.39	4040.0	1

Parameter	Value	Units	Species
AUC	542.0	ng.hr.mL-1	Rattus norvegicus
Cmax	613.76	nM	Rattus norvegicus
T1/2	1.95	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	34.9	nM	7.46	Antiproliferative activity against human HN-6 cells assessed as cell growth inhi...	35576703
CAL-27	IC50	=	93.1	nM	7.03	Antiproliferative activity against human CAL-27 cells assessed as cell growth in...	35576703
FaDu	IC50	=	126.0	nM	6.9	Antiproliferative activity against human FaDu cells assessed as cell growth inhi...	35576703
Tubulin	IC50	=	4040.0	nM	5.39	Inhibition of tubulin polymerization (unknown origin) by fluorescence based anal...	35576703

PubMed	DOI	Target Context	# Activities
35576703	10.1016/j.ejmech.2022.114450	Unchecked	19
35576703	10.1016/j.ejmech.2022.114450	ADMET	17
35576703	10.1016/j.ejmech.2022.114450	Tubulin	2
35576703	10.1016/j.ejmech.2022.114450	CAL-27	1
35576703	10.1016/j.ejmech.2022.114450	FaDu	1
35576703	10.1016/j.ejmech.2022.114450	HFF-1	1

Data from ChEMBL 36 via Core Engine