Compound Detail

CHEMBL4449031

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O[C@@]1(c2ccccc2)CCCC[C@@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449031
Phase	Preclinical
Structure Type	MOL
InChI Key	IDEHKJXWAPTFBV-BJKOFHAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.5

MW (Da)

5.03

ALogP

HBA

HBD

38.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	IC50	9.39	9.39	0.4	1
A549 CHEMBL392	IC50	9.3	9.3	0.5	1
Blood CHEMBL613615	IC50	8.4	8.4	4.0	1
Progesterone receptor CHEMBL208	IC50	6.11	6.11	780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	IC50	=	0.41	nM	9.39	Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scin...	30384041
A549	IC50	=	0.5	nM	9.3	Antiinflammatory activity in human A549 cells assessed as inhibition of IL1beta-...	30384041
Blood	IC50	=	4.0	nM	8.4	Antiinflammatory activity in Sprague-Dawley rat whole blood assessed as inhibiti...	30384041
Progesterone receptor	IC50	=	780.0	nM	6.11	Displacement of [3H]progesterone from progesterone receptor in human T47D cells ...	30384041

PubMed	DOI	Target Context	# Activities
30384041	10.1016/j.ejmech.2018.10.032	Glucocorticoid receptor	2
30384041	10.1016/j.ejmech.2018.10.032	A549	2
30384041	10.1016/j.ejmech.2018.10.032	Progesterone receptor	1
30384041	10.1016/j.ejmech.2018.10.032	Blood	1

Data from ChEMBL 36 via Core Engine