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Compound Detail

CHEMBL521129

SAMADERIN B
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CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC[C@@]13CO[C@]4(C)[C@@H]1C(=O)O[C@H]4[C@H](O)[C@@H]32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521129
Name SAMADERIN B
Phase Preclinical
Structure Type MOL
InChI Key VMNKHRMETUSRMM-IUVZOAILSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
0.60
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O6
MW 348.40
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 3.91

Activity Summary

EC50 1 meas. best 6.0
IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.4 6.4 400.0 1
HL-60
CHEMBL383
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 400.0 nM 6.4 Antiproliferative activity against human HL60 cells assessed as inhibition of [3... 11754601
HL-60 EC50 = 1000.0 nM 6.0 Induction of cell differentiation in human HL60 cells assessed as superoxide ani... 11754601

Literature References

PubMed DOI Target Context # Activities
11754601 10.1021/np010212p HL-60 4
11754601 10.1021/np010212p Unchecked 1
11754601 10.1021/np010212p ADMET 1

Data from ChEMBL 36 via Core Engine