Compound Detail

CHEMBL224647

Enter ChEMBL ID:

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

O=C1c2cnccc2C(=O)c2nc3cc(OC(F)(F)F)ccc3nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL224647
Phase	Preclinical
Structure Type	MOL
InChI Key	SYWNWPCWFDCNHC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.2

MW (Da)

2.70

ALogP

HBA

HBD

82.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Col2 CHEMBL614462	IC50	6.85	6.85	140.0	1
A549 CHEMBL392	IC50	6.82	6.82	150.0	1
HL-60 CHEMBL383	IC50	6.4	6.4	400.0	1
HT-1080 CHEMBL614580	IC50	6.3	6.3	500.0	1
ADMET CHEMBL612558	IC50	6.17	6.17	670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Col2	IC50	=	140.0	nM	6.85	Cytotoxicity against human Col2 cells after 3 days by SRB assay	17035025
A549	IC50	=	150.0	nM	6.82	Cytotoxicity against human A549 cells after 3 days by SRB assay	17035025
HL-60	IC50	=	400.0	nM	6.4	Cytotoxicity against human HL60 cells after 3 days by SRB assay	17035025
HT-1080	IC50	=	500.0	nM	6.3	Cytotoxicity against human HT1080 cells after 3 days by SRB assay	17035025
ADMET	IC50	=	670.0	nM	6.17	Cytotoxicity against human SNU638 cells after 3 days by SRB assay	17035025

PubMed	DOI	Target Context	# Activities
17035025	10.1016/j.bmc.2006.09.040	A549	1
17035025	10.1016/j.bmc.2006.09.040	ADMET	1
17035025	10.1016/j.bmc.2006.09.040	Col2	1
17035025	10.1016/j.bmc.2006.09.040	HT-1080	1
17035025	10.1016/j.bmc.2006.09.040	HL-60	1
17035025	10.1016/j.bmc.2006.09.040	Unchecked	1

Data from ChEMBL 36 via Core Engine