Compound Detail

CHEMBL110739

CORTICOSTERONE

🧪 Phase III

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🧪 Phase III

C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL110739
Name	CORTICOSTERONE
Phase	Phase III
Structure Type	MOL
InChI Key	OMFXVFTZEKFJBZ-HJTSIMOOSA-N

Known Names

11-b,21-dihydroxypregn-3,20-dione 17-deoxycortisol Corticosterone Kendall's compound b NSC-9705 Preg-4-ene-3,20-dione,11-b,21-dihydroxy- Reichstein's substance h

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

346.5

MW (Da)

2.67

ALogP

HBA

HBD

74.6

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem

-ster-; -terone

Extended Properties

Molecular Formula	C21H30O4
MW	346.47
Aromatic Rings	0
Heavy Atoms	25
NP-Likeness	2.60

Indications

Osteoarthritis, Hip

Activity Summary

IC50 14 meas. best 6.54

Ki 10 meas. best 7.88

Kd 2 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mineralocorticoid receptor CHEMBL1994	Kd	9.3	9.3	0.5	1
Corticosteroid-binding globulin CHEMBL2421	Ki	7.88	7.54	13.2	2
Solute carrier family 22 member 3 CHEMBL2073673	IC50	6.54	6.17	290.0	2
Solute carrier family 22 member 2 CHEMBL1770032	Ki	6.41	6.3375	390.0	4
Sex hormone-binding globulin CHEMBL3305	Kd	6.34	6.34	457.1	1
Solute carrier family 22 member 2 CHEMBL1770032	IC50	5.4	5.25	4000.0	3
Solute carrier family 22 member 3 CHEMBL1770033	IC50	5.31	5.31	4900.0	1
Solute carrier organic anion transporter family member 1A1 CHEMBL1781859	Ki	5.28	5.28	5300.0	1
Solute carrier family 22 member 1 CHEMBL5685	Ki	5.15	5.15	7020.0	1
Plasmodium falciparum CHEMBL364	IC50	5.0	4.9667	10000.0	3
Solute carrier family 22 member 1 CHEMBL5685	IC50	4.66	4.66	21700.0	1
Androgen receptor CHEMBL3072	IC50	4.63	4.63	23442.3	1
Solute carrier family 22 member 2 CHEMBL1743122	IC50	4.47	4.47	34200.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	4.45	4.45	35600.0	1
Solute carrier family 22 member 1 CHEMBL2073670	Ki	4.14	4.14	72000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mineralocorticoid receptor	Kd	=	0.5	nM	9.3	Binding affinity to MR (unknown origin)	28051871
Corticosteroid-binding globulin	Ki	=	13.18	nM	7.88	Binding affinity to human CBG receptor (corticosteroid-binding globulins)	15139751
Corticosteroid-binding globulin	Ki	=	63.1	nM	7.2	Binding affinity to human CBG receptor (corticosteroid-binding globulins)	15139751
Solute carrier family 22 member 3	IC50	=	290.0	nM	6.54	TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT3-expressing HEK...	12110607
Solute carrier family 22 member 2	Ki	=	390.0	nM	6.41	TP_TRANSPORTER: inhibition of Dopamine uptake in OCT2-expressing HEK293 cells	9812985
Solute carrier family 22 member 2	Ki	=	420.0	nM	6.38	TP_TRANSPORTER: inhibition of Adrenaline uptake in OCT2-expressing HEK293 cells	9812985
Solute carrier family 22 member 2	Ki	=	460.0	nM	6.34	TP_TRANSPORTER: inhibition of Noradrenaline uptake in OCT2-expressing HEK293 cel...	9812985
Sex hormone-binding globulin	Kd	=	457.09	nM	6.34	Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl...	18330978
Solute carrier family 22 member 2	Ki	=	605.0	nM	6.22	TP_TRANSPORTER: inhibition of Serotonin uptake in OCT2-expressing HEK293 cells	9812985
Solute carrier family 22 member 3	IC50	=	1600.0	nM	5.8	Inhibition of the Organic Cation Transporter 3 (OCT3, SLC22A3) as assessed by a ...	35163125
Solute carrier family 22 member 2	IC50	=	4000.0	nM	5.4	TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes	11502595
Solute carrier family 22 member 2	IC50	=	4200.0	nM	5.38	TP_TRANSPORTER: inhibition of TEA uptake (TEA: 20 uM) in OCT2-expressing HRPE ce...	9830022
Solute carrier family 22 member 3	IC50	=	4900.0	nM	5.31	TP_TRANSPORTER: inhibition of TEA uptake (TEA: 20 uM) in OCT3-expressing HRPE ce...	9830022
Solute carrier organic anion transporter family member 1A1	Ki	=	5300.0	nM	5.28	TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells	8779894
Solute carrier family 22 member 1	Ki	=	7020.0	nM	5.15	TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells	9655880
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Solute carrier family 22 member 2	IC50	=	10700.0	nM	4.97	TP_TRANSPORTER: inhibition pramipexole uptake in rOCT2-injected oocytes	15640376
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910
Solute carrier family 22 member 1	IC50	=	21700.0	nM	4.66	TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT1-expressing HEK...	12110607

Literature References

PubMed	DOI	Target Context	# Activities
2897467	10.1021/jm00401a015	Glucocorticoid receptor	7
9812985	10.1074/jbc.273.47.30915	Solute carrier family 22 member 2	4
12109909	10.1021/jm0102811	Monoclonal antibody (mAb)	4
20879794	10.1021/jf102525e	No relevant target	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
16789751	10.1021/jm060230+	ADMET	3
17418579	10.1016/j.bmc.2007.03.040	ADMET	3
926114	10.1021/jm00219a006	Progesterone receptor	3
19734910	10.1038/nchembio.215	Plasmodium falciparum	3
19663388	10.1021/jm900859q	ADMET	3
23181502	10.1021/jm301630s	ADMET	2
9830022	10.1074/jbc.273.49.32776	Solute carrier family 22 member 3	2
25812965	10.1016/j.ejmech.2015.03.040	ADMET	2
-	10.1039/C6MD00053C	ADMET	2
26479031	10.1016/j.ejmech.2015.10.007	ADMET	2
26917219	10.1016/j.bmc.2016.02.023	ADMET	2
27591008	10.1016/j.bmc.2016.08.036	ADMET	2
19256501	10.1021/jm801441s	No relevant target	2
3040999	10.1021/jm00392a022	Mineralocorticoid receptor	2
19772289	10.1021/jm900921c	3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7	2

Data from ChEMBL 36 via Core Engine