Compound Detail

CHEMBL593356

Enter ChEMBL ID:

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

COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL593356
Phase	Preclinical
Structure Type	MOL
InChI Key	WRVNKHBWDIKJCH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.3

MW (Da)

3.22

ALogP

HBA

HBD

80.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.58	7.58	26.0	1
HL-60 CHEMBL383	IC50	7.5	7.5	32.0	1
HT-29 CHEMBL384	IC50	7.22	7.22	60.0	1
HeLa CHEMBL399	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	IC50	4.91	4.91	12200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	26.0	nM	7.58	Cytotoxicity against human A549 cells after 72 hrs by XTT assay	19647439
HL-60	IC50	=	32.0	nM	7.5	Cytotoxicity against human HL60 cells after 72 hrs by XTT assay	19647439
HT-29	IC50	=	60.0	nM	7.22	Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay	19647439
HeLa	IC50	=	300.0	nM	6.52	Cytotoxicity against human HeLa cells after 72 hrs by XTT assay	19647439
Unchecked	IC50	=	12200.0	nM	4.91	Inhibition of calf brain tubulin polymerization after 20 mins by turbidimetric m...	19647439

PubMed	DOI	Target Context	# Activities
19647439	10.1016/j.bmc.2009.07.012	Unchecked	2
19647439	10.1016/j.bmc.2009.07.012	HT-29	1
19647439	10.1016/j.bmc.2009.07.012	HeLa	1
19647439	10.1016/j.bmc.2009.07.012	A549	1
19647439	10.1016/j.bmc.2009.07.012	HL-60	1

Data from ChEMBL 36 via Core Engine