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Compound Detail

CHEMBL89311

SANTAMARIN
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C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89311
Name SANTAMARIN
Phase Preclinical
Structure Type MOL
InChI Key PLSSEPIRACGCBO-PFFFPCNUSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.21
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.87

Activity Summary

IC50 8 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.25 4.98 5560.0 2
Unchecked
CHEMBL612545
 IC50 5.14 4.7325 7300.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.07 4.07 84930.0 1
Platelet
CHEMBL4296519
 IC50 4.07 4.07 84930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 5560.0 nM 5.25 Immunomodulatory activity in C57BL/6 mouse mesenteric lymph node T cells assesse... 37017305
Unchecked IC50 = 7300.0 nM 5.14 Inhibition of collagen type 1 deposition in human LX2 cells incubated for 72 hrs... 33775837
Unchecked IC50 = 16500.0 nM 4.78 Cytotoxicity against human LX2 cells assessed as reduction in cell viability inc... 33775837
Unchecked IC50 = 18600.0 nM 4.73 Inhibition of laminin deposition in human LX2 cells incubated for 72 hrs by ELIS... 33775837
T-cell IC50 = 19600.0 nM 4.71 Immunosuppressant activity in human T lymphocytes assessed as inhibition of anti... 31181920
Unchecked IC50 = 52700.0 nM 4.28 Inhibition of PI3K/AKT signalling pathway in human MM121224 cells stably express... 36351173
Platelet IC50 = 84930.0 nM 4.07 Inhibition of serotonin release in bovine platelets 18271521
NON-PROTEIN TARGET IC50 = 84930.0 nM 4.07 Antimigraine activity in bovine citreated platelet assessed as inhibition of [14... 1431933

Literature References

PubMed DOI Target Context # Activities
10509909 10.1016/s0960-894x(99)00442-4 Rattus norvegicus 6
33775837 10.1016/j.bmcl.2021.127994 Unchecked 4
36351173 10.1021/acs.jnatprod.2c00471 Unchecked 2
14510592 10.1021/np030147e Staphylococcus aureus 2
14510592 10.1021/np030147e HeLa 1
37017305 10.1021/acs.jmedchem.2c01856 Pyruvate kinase PKM 1
33775837 10.1016/j.bmcl.2021.127994 MCF7 1
33775837 10.1016/j.bmcl.2021.127994 LS174T 1
33775837 10.1016/j.bmcl.2021.127994 KB 1
33775837 10.1016/j.bmcl.2021.127994 CCRF-CEM 1
33775837 10.1016/j.bmcl.2021.127994 L1210 1
31181920 10.1021/acs.jnatprod.8b00791 T-cell 1
14510592 10.1021/np030147e HepG2 1
14510592 10.1021/np030147e OVCAR-3 1
14510592 10.1021/np030147e Enterococcus faecalis 1
14510592 10.1021/np030147e Enterococcus 1
14510592 10.1021/np030147e Escherichia coli 1
1431933 10.1021/np50086a003 NON-PROTEIN TARGET 1
18271521 10.1021/jm701318x Platelet 1
16570920 10.1021/jm051125n Transcription factor p65 1

Data from ChEMBL 36 via Core Engine