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Compound Detail

CHEMBL111743

STROPHANTHIDIN
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C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111743
Name STROPHANTHIDIN
Phase Preclinical
Structure Type MOL
InChI Key ODJLBQGVINUMMR-HZXDTFASSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
1.90
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H32O6
MW 404.50
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 3.25

Activity Summary

IC50 4 meas. best 8.62
EC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N+/K+ ATPase alpha-4/beta-1
CHEMBL4106165
 IC50 8.62 8.62 2.4 1
Unchecked
CHEMBL612545
 IC50 6.47 5.5267 340.0 3
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
CHEMBL2221345
 EC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N+/K+ ATPase alpha-4/beta-1 IC50 = 2.4 nM 8.62 Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculoviru... 29291372
Unchecked IC50 = 340.0 nM 6.47 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 1130.0 nM 5.95 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha EC50 = 2000.0 nM 5.7 Inhibition of HIF1 activation in human U251 cells stably transfected in pGL2-TK-... 19405508
Unchecked IC50 = 68900.0 nM 4.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
20553004 10.1021/np9005212 NON-PROTEIN TARGET 6
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 5
11754584 10.1021/jm0109309 Cavia porcellus 3
24582402 10.1016/j.bmc.2014.01.052 NON-PROTEIN TARGET 3
19405508 10.1021/np8006342 Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 2
19405508 10.1021/np8006342 U-251 2
29291372 10.1021/acs.jmedchem.7b00925 N+/K+ ATPase alpha-4/beta-1 1
24582402 10.1016/j.bmc.2014.01.052 KB 1
24582402 10.1016/j.bmc.2014.01.052 A549 1
24582402 10.1016/j.bmc.2014.01.052 MCF7 1
24582402 10.1016/j.bmc.2014.01.052 PC-3 1
24582402 10.1016/j.bmc.2014.01.052 1A9 1
24582402 10.1016/j.bmc.2014.01.052 CAKI-1 1
24582402 10.1016/j.bmc.2014.01.052 SK-MEL-2 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
19894733 10.1021/np900210m HT-29 1
19894733 10.1021/np900210m HCT-116 1
19894733 10.1021/np900210m NON-PROTEIN TARGET 1
4031899 10.1021/np50039a009 KB 1

Data from ChEMBL 36 via Core Engine