Compound Detail

CHEMBL436847

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CC(C)(O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL436847
Phase	Preclinical
Structure Type	MOL
InChI Key	JFRDONMCKIEZHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.6

MW (Da)

4.71

ALogP

HBA

HBD

94.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.17	8.17	6.8	1
Blood CHEMBL613397	IC50	7.16	7.16	70.0	1
Blood CHEMBL613416	IC50	6.32	6.32	480.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.82	4.82	15000.0	1

Parameter	Value	Units	Species
Cmax	41000.0	nM	Saimiri sciureus
F	100.0	%	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6.8	nM	8.17	Inhibition of PDE4 expressed in SF9 cells	18207397
Blood	IC50	=	70.0	nM	7.16	Inhibition of LPS-stimulated TNFalpha release in squirrel monkey whole blood	18207397
Blood	IC50	=	480.0	nM	6.32	Inhibition of LPS-stimulated TNFalpha release in human whole blood	18207397
Cytochrome P450 2C9	IC50	=	15000.0	nM	4.82	Inhibition of CYP2C9	18207397

PubMed	DOI	Target Context	# Activities
18207397	10.1016/j.bmcl.2008.01.004	Blood	2
18207397	10.1016/j.bmcl.2008.01.004	Squirrel monkey	2
18207397	10.1016/j.bmcl.2008.01.004	Rattus norvegicus	2
18207397	10.1016/j.bmcl.2008.01.004	Unchecked	1
18207397	10.1016/j.bmcl.2008.01.004	Cytochrome P450 2C9	1
18207397	10.1016/j.bmcl.2008.01.004	ADMET	1
18207397	10.1016/j.bmcl.2008.01.004	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine