Compound Detail

CHEMBL500897

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C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL500897
Phase	Preclinical
Structure Type	MOL
InChI Key	BLPNJKOYOIDEJJ-KIUPRAQXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.6

MW (Da)

4.39

ALogP

HBA

HBD

112.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.22

IC50 2 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	9.22	9.22	0.6	1
Glucocorticoid receptor CHEMBL2034	IC50	8.89	8.89	1.3	1
Interstitial collagenase CHEMBL332	EC50	8.31	8.31	4.9	1
Tyrosine aminotransferase CHEMBL5947	EC50	7.43	7.43	37.3	1
Progesterone receptor CHEMBL208	IC50	6.75	6.75	176.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.6	nM	9.22	Transactivation activity of glutamine synthase in rat skeletal muscle cells	18691892
Glucocorticoid receptor	IC50	=	1.3	nM	8.89	Inhibition of human glucocorticoid receptor	18691892
Interstitial collagenase	EC50	=	4.9	nM	8.31	Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A5...	18691892
Tyrosine aminotransferase	EC50	=	37.3	nM	7.43	Transactivation activity of tyrosine amino transferase in rat H4 cells	18691892
Progesterone receptor	IC50	=	176.0	nM	6.75	Inhibition of human progesterone receptor	18691892

PubMed	DOI	Target Context	# Activities
18691892	10.1016/j.bmc.2008.07.037	Tyrosine aminotransferase	2
18691892	10.1016/j.bmc.2008.07.037	Unchecked	2
18691892	10.1016/j.bmc.2008.07.037	Interstitial collagenase	2
18691892	10.1016/j.bmc.2008.07.037	Glucocorticoid receptor	1
18691892	10.1016/j.bmc.2008.07.037	Progesterone receptor	1

Data from ChEMBL 36 via Core Engine