Compound Detail

CHEMBL1927605

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COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)c(F)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927605
Phase	Preclinical
Structure Type	MOL
InChI Key	CKQIZMNFKSMJHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

3.25

ALogP

HBA

HBD

67.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1
HT-29 CHEMBL384	IC50	5.72	5.72	1900.0	1
NCI-H460 CHEMBL396	IC50	5.31	5.31	4900.0	1
Tubulin CHEMBL2111354	IC50	4.81	4.81	15600.0	1
MCF7 CHEMBL387	IC50	4.57	4.57	26700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of angiogenesis in endothelial cells assessed as inhibition of tube f...	22137934
HT-29	IC50	=	1900.0	nM	5.72	Cytotoxicity against human HT-29 cells by alamar blue assay	22137934
NCI-H460	IC50	=	4900.0	nM	5.31	Cytotoxicity against human NCI-H460 cells by alamar blue assay	22137934
Tubulin	IC50	=	15600.0	nM	4.81	Inhibition of porcine brain tubulin polymerization after 60 mins	22137934
MCF7	IC50	=	26700.0	nM	4.57	Cytotoxicity against human MCF7 cells by alamar blue assay	22137934

PubMed	DOI	Target Context	# Activities
22137934	10.1016/j.bmc.2011.11.010	Unchecked	2
22137934	10.1016/j.bmc.2011.11.010	MCF7	1
22137934	10.1016/j.bmc.2011.11.010	NCI-H460	1
22137934	10.1016/j.bmc.2011.11.010	HT-29	1
22137934	10.1016/j.bmc.2011.11.010	CCRF-CEM	1
22137934	10.1016/j.bmc.2011.11.010	ADMET	1
22137934	10.1016/j.bmc.2011.11.010	Tubulin	1

Data from ChEMBL 36 via Core Engine