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Compound Detail

CHEMBL600325

PROSCILLARIDIN
🧪 Phase II
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🧪 Phase II
C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600325
Name PROSCILLARIDIN
Phase Phase II
Structure Type MOL
InChI Key MYEJFUXQJGHEQK-ALRJYLEOSA-N
Therapeutic ✓ Yes

Known Names

2936 A-32686 NSC-7521 Proscilaridina Proscillaridin Proscillaridin a Proscillaridine Talusin
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
20
Publications
8
Known Names
1
Indications

Molecular Properties

530.7
MW (Da)
3.01
ALogP
8
HBA
4
HBD
129.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 1967

Extended Properties

Molecular Formula C30H42O8
MW 530.66
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 2.73

Indications

Cardiovascular Diseases

ATC Classification

C01AB01
proscillaridin
Level 1: CARDIOVASCULAR SYSTEM
Level 2: CARDIAC THERAPY
C01AB51
proscillaridin, combinations
Level 1: CARDIOVASCULAR SYSTEM
Level 2: CARDIAC THERAPY

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 IC50 7.06 7.06 88.0 1
HT-29
CHEMBL384
 IC50 6.26 6.26 550.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.69 5.69 2040.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 7.0 % Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 60.0 nM 7.22 Cytotoxicity against human HCT116 cells after 72 hrs by FMCA method 19894733
Unchecked IC50 = 88.0 nM 7.06 DRUGMATRIX: ATPase, Na+/K+ enzyme inhibition (substrate: ATP) -
HT-29 IC50 = 550.0 nM 6.26 Cytotoxicity against human HT-29 cells after 72 hrs by FMCA method 19894733
SARS-CoV-2 IC50 = 2040.0 nM 5.69 Antiviral activity against SARS-CoV-2 (viral titer) measured by plaque assay in ... -

Literature References

PubMed DOI Target Context # Activities
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 4
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
19894733 10.1021/np900210m NON-PROTEIN TARGET 3
19894733 10.1021/np900210m HCT-116 3
19894733 10.1021/np900210m HT-29 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.1101/2020.03.20.999730 ADMET 1
19734051 10.1016/j.bmc.2009.08.022 Caco-2 1

Data from ChEMBL 36 via Core Engine