Compound Detail

CHEMBL403172

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COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL403172
Phase	Preclinical
Structure Type	MOL
InChI Key	IKRBNDCVQKJNNL-XMMPIXPASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

3.68

ALogP

HBA

HBD

64.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	Ki	9.0	8.35	1.0	2

Parameter	Value	Units	Species
AUC	112.0	ng.hr.mL-1	Rattus norvegicus
AUC	894.0	ng.hr.mL-1	Canis lupus familiaris
Cmax	50.71	nM	Rattus norvegicus
Cmax	568.86	nM	Canis lupus familiaris
F	3.0	%	Rattus norvegicus
F	20.0	%	Canis lupus familiaris
T1/2	3.6	hr	Rattus norvegicus
T1/2	5.9	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	Ki	=	1.0	nM	9.0	Displacement of [3H]dexamethasone from human recombinant GR	18226897
Glucocorticoid receptor	Ki	=	20.0	nM	7.7	Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexame...	18226897

PubMed	DOI	Target Context	# Activities
18226897	10.1016/j.bmcl.2008.01.027	Rattus norvegicus	4
18226897	10.1016/j.bmcl.2008.01.027	Canis familiaris	4
18226897	10.1016/j.bmcl.2008.01.027	Glucocorticoid receptor	2
18226897	10.1016/j.bmcl.2008.01.027	Nucleic Acid	1

Data from ChEMBL 36 via Core Engine