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Compound Detail

CHEMBL502563

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CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502563
Phase Preclinical
Structure Type MOL
InChI Key UPBUGICUKQIKTJ-KABTZXSUSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
1.73
ALogP
8
HBA
4
HBD
136.8
PSA (Ų)
0.33
QED
1
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 C28H38O8
MW 502.60
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.65

Activity Summary

IC50 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 7.4 40.0 1
CWR22R
CHEMBL612657
 IC50 7.05 7.05 90.0 1
LNCaP
CHEMBL612518
 IC50 6.8 6.8 160.0 1
RAW264.7
CHEMBL612557
 IC50 6.5 6.125 320.0 2
ACHN
CHEMBL614519
 IC50 6.25 6.25 563.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.0 nM 7.4 Inhibition of TNFalpha-activated nuclear factor-kappa B activity (unknown origin... 27210437
CWR22R IC50 = 90.0 nM 7.05 Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability a... 28617598
LNCaP IC50 = 160.0 nM 6.8 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 28617598
RAW264.7 IC50 = 320.0 nM 6.5 Inhibition of lipopolysaccharide-induced nitric oxide production in mouse RAW264... 27210437
ACHN IC50 = 563.0 nM 6.25 Sensitization of TRAIL-induced apoptosis in human ACHN cells assessed as reducti... 28257574
RAW264.7 IC50 = 1800.0 nM 5.75 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 30649869

Literature References

PubMed DOI Target Context # Activities
30649869 10.1021/acs.jnatprod.8b00861 RAW264.7 10
27210437 10.1016/j.bmcl.2016.04.077 RAW264.7 3
28257574 10.1021/acs.jmedchem.7b00069 ACHN 2
30649869 10.1021/acs.jnatprod.8b00861 I-kappa-B kinase 2
27210437 10.1016/j.bmcl.2016.04.077 Unchecked 2
20438092 10.1021/np9006734 T47D 1
20438092 10.1021/np9006734 MCF7 1
27210437 10.1016/j.bmcl.2016.04.077 HEK293 1
20438092 10.1021/np9006734 NON-PROTEIN TARGET 1
28257574 10.1021/acs.jmedchem.7b00069 No relevant target 1
1710653 10.1021/np50073a012 Human immunodeficiency virus type 1 reverse transcriptase 1
28617598 10.1021/acs.jnatprod.6b01129 LNCaP 1
28617598 10.1021/acs.jnatprod.6b01129 CWR22R 1
28617598 10.1021/acs.jnatprod.6b01129 ACHN 1
28617598 10.1021/acs.jnatprod.6b01129 M14 1
28617598 10.1021/acs.jnatprod.6b01129 SK-MEL-28 1
28617598 10.1021/acs.jnatprod.6b01129 HFF 1
20438092 10.1021/np9006734 MDA-MB-231 1
30649869 10.1021/acs.jnatprod.8b00861 Signal transducer and activator of transcription 1 1
30649869 10.1021/acs.jnatprod.8b00861 MAP kinase p38 1

Data from ChEMBL 36 via Core Engine