Compound Detail

CHEMBL1153

DIGOXIGENIN

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C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1153
Name	DIGOXIGENIN
Phase	Preclinical
Structure Type	MOL
InChI Key	SHIBSTMRCDJXLN-KCZCNTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.5

MW (Da)

2.58

ALogP

HBA

HBD

87.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C23H34O5
MW	390.52
Aromatic Rings	0
Heavy Atoms	28
NP-Likeness	3.33

Activity Summary

IC50 11 meas. best 6.5

Ki 2 meas. best 5.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TK-10 CHEMBL614056	IC50	6.5	6.5	317.5	1
UACC-62 CHEMBL614610	IC50	6.38	6.38	416.1	1
Solute carrier organic anion transporter family member 4C1 CHEMBL2073690	IC50	6.31	6.31	490.0	1
MCF7 CHEMBL387	IC50	6.29	6.29	507.0	1
Unchecked CHEMBL612545	IC50	6.24	5.4067	580.0	3
MDA-MB-435 CHEMBL614697	IC50	6.05	6.05	900.0	1
Monoclonal antibody (mAb) CHEMBL613294	Ki	5.77	5.64	1700.0	2
OVCAR-3 CHEMBL614213	IC50	5.62	5.62	2400.0	1
MDA-MB-231 CHEMBL400	IC50	5.5	5.5	3200.0	1
HT-29 CHEMBL384	IC50	5.44	5.44	3600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TK-10	IC50	=	317.5	nM	6.5	Cytotoxicity against human TK10 cells after 48 hrs by SRB assay	16309315
UACC-62	IC50	=	416.1	nM	6.38	Cytotoxicity against human UACC62 cells after 48 hrs by SRB assay	16309315
Solute carrier organic anion transporter family member 4C1	IC50	=	490.0	nM	6.31	TP_TRANSPORTER: inhibition of Digoxin uptake in OATP4C1-expressing MDCK cells	14993604
MCF7	IC50	=	507.0	nM	6.29	Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay	16309315
Unchecked	IC50	=	580.0	nM	6.24	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
MDA-MB-435	IC50	=	900.0	nM	6.05	Cytotoxicity against human MDA-MB-435 cells after 72 hrs by CellTiter 96 Aqueous...	32096998
Unchecked	IC50	=	1600.0	nM	5.8	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Monoclonal antibody (mAb)	Ki	=	1700.0	nM	5.77	Binding affinity against Monoclonal antibody mAB-1B3 using [3H]digitoxin as radi...	12109909
OVCAR-3	IC50	=	2400.0	nM	5.62	Cytotoxicity against human OVCAR3 cells after 72 hrs by CellTiter 96 Aqueous One...	32096998
Monoclonal antibody (mAb)	Ki	=	3100.0	nM	5.51	Binding affinity against Monoclonal antibody mAB-1B3 using [3H]digoxin as radiol...	12109909
MDA-MB-231	IC50	=	3200.0	nM	5.5	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by CellTiter 96 Aqueous...	32096998
HT-29	IC50	=	3600.0	nM	5.44	Cytotoxicity against human HT-29 cells after 72 hrs by CellTiter 96 Aqueous One ...	32096998
Unchecked	IC50	=	65700.0	nM	4.18	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-

Literature References

PubMed	DOI	Target Context	# Activities
12109909	10.1021/jm0102811	Monoclonal antibody (mAb)	7
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1
32096998	10.1021/acs.jnatprod.9b01060	MDA-MB-435	1
32096998	10.1021/acs.jnatprod.9b01060	OVCAR-3	1
32096998	10.1021/acs.jnatprod.9b01060	MDA-MB-231	1
32096998	10.1021/acs.jnatprod.9b01060	HT-29	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.1101/2020.04.03.023846	SARS-CoV-2	1
14993604	10.1073/pnas.0304987101	Solute carrier organic anion transporter family member 4C1	1
8786566	-	Solute carrier organic anion transporter family member 1A1	1
16309315	10.1021/np050226l	UACC-62	1
16309315	10.1021/np050226l	MCF7	1
16309315	10.1021/np050226l	TK-10	1
2089119	10.1021/np50072a015	Unchecked	1

Data from ChEMBL 36 via Core Engine