Compound Detail

CHEMBL223235

Enter ChEMBL ID:

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

CC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223235
Phase	Preclinical
Structure Type	MOL
InChI Key	HBWHFUOANGBPBY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

3.70

ALogP

HBA

HBD

75.6

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.02

EC50 1 meas.

Kd 1 meas. best 6.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.01	6.01	980.0	1
AGS CHEMBL613860	IC50	5.02	5.02	9500.0	1
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345	IC50	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	980.0	nM	6.01	Binding affinity to HIV1 Nef by isothermal titration calorimetry method	18042718
AGS	IC50	=	9500.0	nM	5.02	Inhibition of hypoxia induced HIF1 transcriptional activity in human AGS cells b...	17328532
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	IC50	=	29000.0	nM	4.54	Inhibition of hypoxia induced HIF1 transcriptional activity in human Hep3B cells...	17328532

PubMed	DOI	Target Context	# Activities
22061824	10.1016/j.bmc.2011.10.051	Unchecked	4
18042718	10.1073/pnas.0707130104	Unchecked	2
17328532	10.1021/jm0610292	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	1
17328532	10.1021/jm0610292	AGS	1
18042718	10.1073/pnas.0707130104	ADMET	1
22061824	10.1016/j.bmc.2011.10.051	COS-7	1

Data from ChEMBL 36 via Core Engine