Compound Detail

CHEMBL427568

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C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL427568
Phase	Preclinical
Structure Type	MOL
InChI Key	OXMVLQFFEPZPIP-JWPYBEJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

836.2

MW (Da)

8.87

ALogP

HBA

HBD

127.5

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H73NO7
MW	836.17
Aromatic Rings	1
Heavy Atoms	61
NP-Likeness	1.62

Activity Summary

Ki 17 meas. best 9.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	Ki	9.57	8.2617	0.3	6
Progesterone receptor CHEMBL208	Ki	9.09	8.785	0.8	2
Androgen receptor CHEMBL1871	Ki	8.09	8.07	8.1	2
Estrogen receptor CHEMBL206	Ki	7.96	7.94	11.0	2
Estrogen receptor beta CHEMBL242	Ki	7.05	7.005	89.0	2
Mineralocorticoid receptor CHEMBL1994	Ki	6.36	6.36	440.0	1
Thyroid hormone receptor alpha CHEMBL1860	Ki	6.17	6.17	670.0	1
Thyroid hormone receptor beta CHEMBL1947	Ki	5.82	5.82	1500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	Ki	=	0.27	nM	9.57	Inhibition of human glucocorticoid receptor	15293993
Glucocorticoid receptor	Ki	=	0.67	nM	9.17	Inhibition of human glucocorticoid receptor	15293993
Progesterone receptor	Ki	=	0.81	nM	9.09	Inhibition of human progesterone receptor	15293993
Glucocorticoid receptor	Ki	=	1.1	nM	8.96	Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity	15293993
Progesterone receptor	Ki	=	3.3	nM	8.48	Inhibition of human progesterone receptor	15293993
Androgen receptor	Ki	=	8.1	nM	8.09	Inhibition of human androgen receptor	15293993
Androgen receptor	Ki	=	8.9	nM	8.05	Inhibition of human androgen receptor	15293993
Glucocorticoid receptor	Ki	=	11.0	nM	7.96	Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity	15293993
Estrogen receptor	Ki	=	11.0	nM	7.96	Inhibition of human Estrogen receptor alpha	15293993
Estrogen receptor	Ki	=	12.0	nM	7.92	Inhibition of human Estrogen receptor alpha	15293993
Glucocorticoid receptor	Ki	=	56.0	nM	7.25	Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activi...	15293993
Estrogen receptor beta	Ki	=	89.0	nM	7.05	Inhibition of human Estrogen receptor beta	15293993
Estrogen receptor beta	Ki	=	110.0	nM	6.96	Inhibition of human Estrogen receptor beta	15293993
Glucocorticoid receptor	Ki	=	220.0	nM	6.66	Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activi...	15293993
Mineralocorticoid receptor	Ki	=	440.0	nM	6.36	Inhibition of human Mineralocorticoid receptor	15293993
Thyroid hormone receptor alpha	Ki	=	670.0	nM	6.17	Inhibition of human Thyroid hormone receptor alpha	15293993
Thyroid hormone receptor beta	Ki	=	1500.0	nM	5.82	Inhibition of human Thyroid hormone receptor beta	15293993

Literature References

PubMed	DOI	Target Context	# Activities
15293993	10.1021/jm0400045	Glucocorticoid receptor	8
15293993	10.1021/jm0400045	ADMET	2
15293993	10.1021/jm0400045	Tyrosine aminotransferase	2
15293993	10.1021/jm0400045	Progesterone receptor	2
15293993	10.1021/jm0400045	Mineralocorticoid receptor	2
15293993	10.1021/jm0400045	Androgen receptor	2
15293993	10.1021/jm0400045	Estrogen receptor	2
15293993	10.1021/jm0400045	Estrogen receptor beta	2
15293993	10.1021/jm0400045	Thyroid hormone receptor alpha	2
15293993	10.1021/jm0400045	Thyroid hormone receptor beta	2

Data from ChEMBL 36 via Core Engine