Compound Detail

CHEMBL5277963

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O=C1/C(=C/c2ccccc2)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5277963
Phase	Preclinical
Structure Type	MOL
InChI Key	YSBQKCQRMCVOIC-LMHBQWJQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

5.19

ALogP

HBA

HBD

80.5

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	6.66	6.66	221.0	1
Unchecked CHEMBL612545	IC50	5.8	5.8	1600.0	1
CCRF-CEM CHEMBL382	IC50	5.79	5.79	1610.0	1
L1210 CHEMBL386	IC50	5.27	5.27	5340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	221.0	nM	6.66	Antiproliferative activity against mouse P388 cells assessed as cell growth inhi...	32172081
Unchecked	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human Molt 4/C8 cells assessed as cell growth...	32172081
CCRF-CEM	IC50	=	1610.0	nM	5.79	Antiproliferative activity against human CEM cells assessed as cell growth inhib...	32172081
L1210	IC50	=	5340.0	nM	5.27	Antiproliferative activity against mouse L1210 cells assessed as cell growth inh...	32172081

PubMed	DOI	Target Context	# Activities
32172081	10.1016/j.ejmech.2020.112177	P388	1
32172081	10.1016/j.ejmech.2020.112177	L1210	1
32172081	10.1016/j.ejmech.2020.112177	Unchecked	1
32172081	10.1016/j.ejmech.2020.112177	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine